# Journal of Structural Chemistry (J STRUCT CHEM+)

Publisher: Springer Verlag

## Journal description

Journal of Structural Chemistry a translation of Zhurnal Strukturnoi Khimii is a publication of the Siberian branch of the Russian Academy of Sciences. This outstanding journal contains papers on all aspects of theoretical and practical structural chemistry emphasizing new physical methods and techniques. It is devoted to studies of the structure of solids liquids and gases ñ including inorganic organic and organometallic compounds crystals minerals radicals and water ñ by methods of electron diffraction X-ray analysis and spectroscopic techniques. The Russian volume-year is published in English beginning in July.

## Impact Factor Rankings

2016 Impact Factor Available summer 2017 0.508 0.501 0.575 0.586 0.547 0.453 0.579 0.481 0.345 0.368 0.472 0.479 0.415 0.538 0.507 0.374 0.303 0.315

## Impact factor over time

Impact factor
.
Year

5-year impact 0.55 >10.0 0.12 0.00 0.12 Journal of Structural Chemistry website Journal of structural chemistry (Online), Journal of structural chemistry 0022-4766 48635596 Document, Periodical, Internet resource Internet Resource, Computer File, Journal / Magazine / Newspaper

## Publisher details

• Pre-print
• Author can archive a pre-print version
• Post-print
• Author can archive a post-print version
• Conditions
• Author's pre-print on pre-print servers such as arXiv.org
• Author's post-print on author's personal website immediately
• Author's post-print on any open access repository after 12 months after publication
• Publisher's version/PDF cannot be used
• Published source must be acknowledged
• Must link to publisher version
• Set phrase to accompany link to published version (see policy)
• Articles in some journals can be made Open Access on payment of additional charge
• Classification
green

## Publications in this journal

• ##### Article: MOLECULAR AND CRYSTAL STRUCTURES OF TWO 1,2,4-BENZOTHIADIAZINE DERIVATIVES P. P. S. Kumar1, P. A. Suchetan2, S. Sreenivasa1, S. Naveen3, N. K. Lokanath4, and D. B. A. Kumar1

No preview · Article · Jan 2016 · Journal of Structural Chemistry
• ##### Article: Two-dimensional coordination polymers based on pyridine-containing cations of cu(II) and Ni(II) and 1,3,5-benzenetricarboxylate anion and their supramolecular structure
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ABSTRACT: New coordination compounds based on 1,3,5-benzenetricarboxylate (btc3−) and complex cations of copper(II) and nickel(II) with monodentate ligands {{[Cu(py)3]3(btc)2}·4,5H2O} n (1) and {[Ni(py)3(H2O)]3(btc)2} n (2) were obtained. The molecular and crystal structures of these compounds and their isomorphism were determined by X-ray diffraction analysis. Crystals of 1 and 2 are characterized by a layered structure due to the stacking of two-dimensional coordination-polymer layers interacting with each other through C-H…π non-covalent interactions and C-H…O weak hydrogen bonds. It is shown that these compounds are potentially highly porous materials with coordinatively unsaturated metal ions (Lewis acid sites).
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Interpenetration of three-periodic networks in crystal structures: Description and classification methods, geometrical-topological conditions of implementation
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ABSTRACT: This review describes the current state of studies on the phenomenon of interpenetration of framework groups in crystal structures. The generally accepted terminology used in the description of topology of interpenetrating motifs, symmetric and topological properties of interpenetrating systems is given. The main advances of crystal chemistry in the systematization of interpenetrating structures are elucidated. It is noted that the major trend in the crystal chemistry of interpenetration is the development of methods for the topological classification of the entanglements of interpenetrating groups and the search for the regularities of their implementation in crystalline substances. The main ways of the formation of interpenetrating structures, the appearing here geometrical-topological restrictions, and also the effect of stereochemical factors and synthesis conditions on the possibility of interpenetration are considered.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Structure of complexes of poly-γ-benzyl-L-glutamate with water and dioxane molecules studied by IR spectroscopy and quantum chemical calculations
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ABSTRACT: The structure of supramolecular complexes of poly-γ-benzyl-L-glutamate (PBG) with water and dioxane molecules during sorption from pure liquids and their binary mixtures is studied by IR spectroscopy and quantum chemical calculations. It is shown that the sorption sites of water and dioxane in PBG are different in nature. Water molecules are bound in the monomeric form to the carbonyl groups of the ester moieties of the side chains and the helical backbone of the peptide to form complexes with two hydrogen bonds. Dioxane molecules are sorbed in a large amount in the region of the side chains of PBG, causing their repacking with preservation of the helicity of the polypeptide backbone. Under simultaneous sorption of water and dioxane vapors, the binding of the latter increases the number of water molecules bound to the carbonyl groups of PBG. In this case, there is also an additional absorption of water molecules on the oxygen atoms of dioxane molecules. Calculations have shown that in the most probable configuration of the complexes, the water molecule simultaneously forms hydrogen bonds with the carbonyl groups of the side chain and the peptide backbone. Dioxane molecules do not penetrate to the peptide groups of helical backbone of PBG due to steric hindrance and are localized in the region of the benzyl moieties of the side chains; such complexes are stabilized by weak CH…O interactions.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Structure and properties of complexes of α-chymotrypsin with hydroxyl-containing gemini dicationic surfactants with a spacer moiety of varying length
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ABSTRACT: The structure and properties of supramolecular complexes of α-chymotrypsin with hydroxyl-containing alkyl ammonium gemini surfactants (GSs) — α,ω-alkanedyl-bis(hydroxyethylmethylcetyl ammonium dibromides), with a polymethylene spacer of varying length have been studied. IR spectroscopy and tryptophan fluorescence data show that the interaction of GSs with α-chymotrypsin leads to changes of different intensity in the structural state of proteins. The most probable complexation mode of enzyme with GSs have been proposed by the molecular docking method. A correlation is found between the activity of α-chymotrypsin and the length of the GS spacer moiety. The enzyme activity correlates with the change in the substrate concentration in the aqueous phase of the surfactant micellar solution.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Supramolecular systems based on polyethyleneimines and quaternized derivatives of 1,4-diazabicyclo[2.2.2]octane
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ABSTRACT: The aggregation properties of supramolecular systems based on polyethyleneimines and cationic surfactants with a bicyclic head group — mono- and diquaternized derivatives of 1,4-diazabicyclo[2.2.2]octane are studied by surface tension measurements, potentiometry, conductivity measurement, and dynamic light scattering. The critical aggregation concentrations of individual and mixed systems based on them, as well as the size of the ensembles they form are determined. The relationship between the aggregation behavior and hydrophobicity of the polymer and the structure of the cationic surfactant is established.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Role of Russian scientists in the discovery of X-ray crystallographic analysis in the beginning of the scientific revolution of the 20th century
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ABSTRACT: In connection with the 100th anniversary of the discovery of the phenomenon of the diffraction of X-rays by crystals (Max von Laue, 1912) and the basics of X-ray crystallographic analysis (Lawrence Bragg, 1913), the article marks the major milestones in this outstanding event in the history of science. Special emphasis is given to the role of Russian scientists (E. S. Fedorov, G. V. Vulf) in the emergence and early steps in the establishment of this discovery being one of the pillars of the scientific revolution of the first half of the past century.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Morphotropism, polymorphism and behavior on heating of odd monocarboxylic acids C n H2n O2 in the homologous series n = 11–21
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ABSTRACT: X-ray diffraction characteristics are obtained for odd monocarboxylic acids (fatty acids) C n H2n O2 with n = 11, 13, 15, 17, 19, and 21. It is found that all original samples (reagents) of these acids are two-phase. There are found the following modifications: for the acid with n = 11 triclinic Tc (space group P-1) and monoclinic M 3 (space group P21/c); for n = 13 triclinic Tc (space group P-1) and bilayered monoclinic 2M (space group A2/a); for n = 15, 17, 19, 21 two monoclinic M 1 (space group P21/a) and M 3 (space group P21/c). It is demonstrated that the homological series and individual homologues of fatty acids manifest noticeable crystal chemical features such as morphotropism and polymorphism, respectively. Thermal phase transformations of odd fatty acids are studied using pentadecanoic acid C15H30O2 as a representative example. It is found that near the melting point (52 °C) within the temperature range of 45-50 °C the monoclinic phase M 1 of this acid undergoes a polymorphic transformation in the high-temperature bilayered monoclinic phase 2M. The data obtained are compared to those reported in the literature. An express standardless test is developed for the determination of homologues (the n value) and polymorphic modifications of monocarboxylic acids.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Thermal decomposition of layered double hydroxides Mg-Al, Ni-Al, Mg-Ga: Structural features of hydroxide, dehydrated, and oxide phases
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ABSTRACT: The analysis of the literature data reveals that, as a rule, layered double hydroxides prepared by co-precipitation have an imperfect structure; however, there are different viewpoints on the type of the defects. Thermal decomposition of Mg-Al, Mg-Ga, and Ni-Al hydroxides occurs through dehydration, dehydroxylation, and decarbonization. The first stage affords a layered dehydrated phase with a strongly disordered structure, which is a subject of controversy. Also, the question on the diffusion of cations during thermolysis is still open, i.e., whether the Mg-Al, Mg-Ga and Ni-Al systems degrade with the development of a nanoheterogenous oxide systems or a single-phase mixed oxide, but with very defective structure, is formed.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Structure of 12-hydroxynorfluorocurarine, its hydrochloride, quaternary salts and a zwitterionic betaine
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ABSTRACT: The crystal structures of 12-hydroxynorfluorocurarine (vincanidine) isolated from the plant Vinca erecta, its hydrochloride monohydrate, quaternary salts — chloromethylate and iodomethylate, and the quaternary base (zwitterionic betaine) have been studied. The asymmetric centers of the molecules have the 3S, 7R, 15S configuration. In all cases, the carbonyl group is in a twisted orientation with respect to the N1H group and participates in the intramolecular H-bond with this group. In crystals, the 12-hydroxy group is involved in intermolecular interactions. The quaternary base of 12-hydroxynorfluorocurarine contains a zwitterionic form of the alkaloid due to deprotonation of the 12-hydroxyl group. The packing in the crystal structure of 12-hydroxynorfluorocurarine and the quaternary base contains voids (19.8 % and 21.8 % of the total volume of the crystal cell, respectively) of the channel type along the c crystallographic axis.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Structural characterisation and photoluminescence of a pyridine–diimine compound
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ABSTRACT: A pyridine–diimine compound N,N′-[pyridine-2,6-diyldi(E)methylylidene]bis(4-chloroaniline) is synthesised by a Schiff base condensation of 2,6-diformylpyridine with 4-chloroaniline in methanol and characterised by spectroscopic and analytical techniques. The molecular structure of the compound is determined by the single crystal X-ray diffraction study. The compound crystallizes in the monoclinic crystal system, I2/c space group with unit cell parameters a = 7.0843(12) Å, b = 6.1909(11) Å, c = 36.262(6) Å, β = 91.576(3)°, V = 1589.8(5) Å3 and Z = 4. There is an intermolecular hydrogen bonding in the molecule resulting in a 1D hydrogen bonding chain and these hydrogen bonding chains are linked by Cl…HC(aromatic) interactions forming a 2D network. Crystal packing of the compound is determined by Cl…HC and π–π interactions. In the fluorescence emission spectra in CH3CN, DMF, DMSO and EtOH, the compound shows only one emission maximum.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: A two-dimensional yttrium-organic coordination polymer containing infinite {[Y4(μ3-OH)4]8+} n chain
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ABSTRACT: A two-dimensional (2D) coordination polymer, formulated as [Y4(μ3-OH)4(hma)(cba)5]n •n(Hcba) (1), is synthesized by the synergistic coordination of hemimellitate (H3hma) and 4-chlorobenzoate (Hcba) ligands with Y2O3 under hydrothermal conditions. It has been characterized by single-crystal X-ray diffraction, powder XRD, thermogravimetric analysis, elemental analysis and infrared spectroscopy. Single-crystal X-ray diffraction reveals that it crystallizes in the triclinic crystal system, P $$\overline 1$$ space group. Unit cell parameters: a = 11.0280(6) Å, b = 14.5791(10) Å, c = 18.9515(12) Å, α = 72.233(6)°, β = 82.641(5)°, γ = 70.933(5)°, V = 2741.1(3) Å3, Z = 2. The asymmetric unit contains a [Y4(μ3-OH)4]8+ core which is extended into an infinite {[Y4(μ3-OH)4]8+}n chain along the direction of a axis. Every {[Y4(μ3-OH)4]8+}n chain is further connected to two neighboring chains by hma3– ligands along the direction of b axis, forming a 2D yttrium-organic layer in the ab plane. Adjacent layers are further packed with each other via hydrophobic interactions to form a three-dimensional (3D) structure.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: A new crystalline framework formed from 1,4-bis(4-pyridylmethyl)piperazine and Cd(NO3)2: Interpenetrating molecular ladders from T-shaped building blocks
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ABSTRACT: Coordination of a pyridine-based bridging ligand, 4-bpmp, with cadmium nitrate afforded an infinite ladder-type complex {[Cd(4-bpmp)2(H2O)Cl2]}n (A) (4-bpmp = 1,4-bis(4-pyridylmethyl)piperazine) containing T-shaped building blocks. IR spectra, elemental analysis, and X-ray single-crystal diffraction were carried out to determine the composition and crystal structure of complex A. Inclined interpenetration of infinite ladders was observed in the solid structure. The combined work demonstrates the ability of bipyridyl coordination polymer leads to a novel metal complex with impressive structural motif.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Halide copper(II) complexes of aromatic N-donor containing ligands: Structural, magnetic and reactivity studies
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ABSTRACT: The preparation of four new copper(II) complexes with different N-donor ligands [CuBr2(2-benzylpyridine)2] (1), [CuBr2(2-benzylpyridine)(2,2′-bipyridine)]·H2O (2), [CuBr2(3-methyl-2-phenylpiridine)2] (3), [Cu(picolinate)2]·KI (4) from copper(I) halides as starting material is described. During the preparation of compound 4 a ligand oxidation reaction took place to give the picolinate ligand starting from 2-(2-methylaminoethyl)pyridine. The complexes were characterized by elemental analyses, IR spectroscopy and crystallographic studies. Single crystal X-ray diffraction analysis of the complexes reveals their monomeric penta- and tetracoordinated nature. For all compounds, the copper(II) present a common square planar coordination except for compound 2 which is five coordinated in a quasi-square pyramidal configuration with τ of 0.29. The Cu–N distances for these compounds are in the range of 1.959(4)-2.041(3) Å, Cu–O distance was 1.961(3) Å and Cu–Br distances were in the range of 2.4052(4)-2.4381(6) Å for the square base configuration while for apical distance it was 2.6745(7) Å. Magnetic properties have been investigated for all compounds in the temperature range 2-300 K. Compound 1 shows weak antiferromagnetic intermolecular interaction.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Nickel(II) complex containing 5,5′-dimethyl-2,2′-bipyridine: Crystal structure and luminescent properties
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ABSTRACT: [Ni(5,5′-dmbipy)2Cl2]·3H2O (1) complex was obtained from the reaction of NiCl2·6H2O with 5,5′-dimethyl-2,2′-bipyridine (5,5′-dmbipy) in a mixture of CH3OH/CH3CN. This complex was characterized by elemental analysis, IR, UV-Vis and luminescence spectroscopy, and its structure was determined by the single-crystal diffraction method. The Ni atom has a distorted octahedral coordination by four N atoms from two 5,5′-dmbipy ligands and two Cl– anions.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Characterization and crystal structures of 5-bromo-2-methoxy-4-(p-tolyliminomethyl)phenol and 2-bromo-6-[(6-methylpyridin-2-ylimino)methyl]phenol
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ABSTRACT: Two bromo-substituted Schiff bases 5-bromo-2-methoxy-4-(p-tolyliminomethyl)phenol (1) and 2-bromo-6-[(6-methylpyridin-2-ylimino)methyl]phenol (2) are prepared and characterized by elemental analysis, 1H and 13C NMR, and single crystal X-ray diffraction. Compound 1 crystallizes in the triclinic space group P $$\bar 1$$ with unit cell dimensions a = 6.228(1) Å, b = 10.929(2) Å, c = 21.312(2) Å, α = 104.230(2)°, β = 91.780(2)°, γ = 90.890(2)°, V = 1405.0(4) Å3, Z = 4, R1 = 0.0359, and wR 2 = 0.0830. Compound 2 crystallizes in the monoclinic space group P21/c with unit cell dimensions a = 8.180(2) Å, b = 12.011(3) Å, c = 12.843(3) Å, β = 106.263(2)°, V = 1211.4(4) Å3, Z = 4, R 1 = 0.0364, and wR 2 = 0.0889. X-ray diffraction indicates that the Schiff base molecules of the compounds display trans configuration with respect to the C=N double bonds. The crystal structures of the compounds are stabilized by hydrogen bonds and weak π•••π interactions.
No preview · Article · Dec 2015 · Journal of Structural Chemistry
• ##### Article: Crystal structure and fluorescence of a 1D zinc(II) coordination polymer based on a semi-rigid bis(benzimidazole) ligand
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ABSTRACT: A new Zn(II) coordination polymer, {[Zn(npht)(L)0.5(H2O)]•H2O}n (L = 1,4-bis(2-methylbenzimidazol-1-ylmethyl)benzene, H2npht = 3-nitrophthalic acid) has been hydrothermally synthesized and characterized by elemental analysis, IR, XRPD, and single-crystal X-ray diffraction. The zinc(II) coordination compound exhibits a 1D linear chain, which is further assembled into a 2D supramolecular layer via two modes of classial hydrogen bonding interactions. The fluorescence properties and thermal stability of the complex have been investigated in the solid state.
No preview · Article · Dec 2015 · Journal of Structural Chemistry