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ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES, ISSN 1433-7266, 11/2019, Volume 234, Issue 6, pp. 1305 - 1308
C35H25BrO10S4, triclinic, P (1) over bar (no. 2), a = 7.9533(2) angstrom, b = 10.27180(10) angstrom, c = 20.6598(4) angstrom, alpha = 103.462(1)degrees, beta =... 
HIRSHFELD SURFACE-ANALYSIS | CRYSTALLOGRAPHY
Journal Article
Inorganic Chemistry Communications, ISSN 1387-7003, 02/2020, Volume 112, p. 107750
[Display omitted] •Diorganotin(IV) promotes the ring-opening reaction of a 2,3-dihydrobenzothiazole.•A dihydrobenzothiazole was used to form a heteroleptic tin... 
Organotin compounds | Hirshfeld surfaces | Dihydrobenzothiazole | Schiff ligands
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 08/2016, Volume 450, pp. 57 - 68
Three new organotin(IV) dithiocarbamate complexes viz. [Me Sn(4-OHPCTDA) ] (1), [n-Bu Sn(4-OHPCTDA) ] (2) and [Ph Sn(4-OHPCTDA)] (3) (4-OHPCDTA =... 
AIM | Organotin | Hirshfeld | Supramolecular | X-ray | TGA
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 02/2020, Volume 1202, p. 127305
The mechanism of the tandem Claisen-Rearrangement-Diels-Alder-Cycloaddition reactions of the caged garcinia xanthone derivatives has been investigated and... 
Caged garcinia xanthon | Hirshfeld surface analysis | Claisen rearrangement diels-alder | DFT calculations | MANGOSTANA | NATURAL-PRODUCTS | LEAVES | CHEMISTRY, PHYSICAL | HULL | HIRSHFELD SURFACES | FRUIT | CYCLOHEXADIENES | PERICARP | BIOSYNTHESIS | DIFFRACTION
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 11/2019, Volume 1195, pp. 827 - 838
A 1:1 stochiometric cocrystal of nicotinamide with picric acid (C12H8N5O8) has been synthesised successfully by solvent assisted grinding method and structure... 
Molecular dynamics | Direct methods | Hydrogen bonding | Crystal structure | Hirshfeld surface | HIRSHFELD | MOLECULAR-DYNAMICS | X-RAY | CHEMISTRY, PHYSICAL | Niacinamide | Diffraction | Hydrogen | Analysis | X-rays | Crystals | Phenols | Structure
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 11/2019, Volume 1195, pp. 32 - 42
Two conjugated positional isomers {(2Z,2′Z)-3,3'-(1,4-phenylene)bis (2-(pyridin-2-yl)acrylonitrile), I and (2Z,2′Z)-2,2'-(1,4-phenylene)bis... 
Acrylonitrile derivatives | Positional isomers | QTAIM | PIXEL | Hirshfeld surface | CRYSTAL-STRUCTURE | CHEMISTRY, PHYSICAL | QUANTITATIVE-ANALYSIS | HIRSHFELD SURFACES | DFT | ENERGIES | EMISSION | BOND | DERIVATIVES | INTERMOLECULAR INTERACTIONS | Nitriles | Optical properties | Analysis | Investigations
Journal Article
POLYHEDRON, ISSN 0277-5387, 01/2020, Volume 175
One-pot three-component Arbuzov-type reactions, involving in situ generation and complexation of alkane-sulfonate ligands (RSO3-; R = Me, Et, Pr-n) to... 
Alkanesulfonate | HIRSHFELD SURFACE-ANALYSIS | AIM | In situ | CRYSTAL-STRUCTURE | COMPLEXES | COORDINATION | IONS | CRYSTALLOGRAPHY | Supramolecular | CHEMISTRY, INORGANIC & NUCLEAR | HEXAAQUO-METAL | CHEMISTRY | Magnesium | SPECTRA | METHANESULFONATE | Hirshfeld surface | WATER
Journal Article
Materials Research Innovations, ISSN 1432-8917, 02/2019, Volume 23, Issue 2, pp. 113 - 118
The title compound, 2-aminopyridinium 4-aminobenzoate (2AP4AB) has been synthesised by the addition of 2-aminopyridine (C 5 H 6 N 2 ) and 4-aminobenzoic acid... 
NLO | Aminopyridinium | Hirshfeld surface analysis | LDT | FTIR
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 04/2020, Volume 1206, p. 127748
Here we discuss the crystal structure of solvent-free TBACl and its solvates – TBACl∙0.5C7H8, and TBACl∙xH2O, x ≈ 0.1, obtained from single-crystal X-ray... 
Tetraalkylammonium salts | Hirshfeld analysis | DFT | Halides | Thermal stability | Crystal structure
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 04/2020, Volume 1206, p. 127677
The density functional theory calculations and spectroscopic characterization (FTIR, FT- Raman, 1H, 13C NMR and ultraviolet–visible) of the herbicide compound... 
Triclopyr | FT-Raman | NCA | MDS | QTAIM | Hirshfeld surface
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 04/2020, Volume 1206, p. 127741
The 2D coordination polymer of Cu(II), [Cu(5-aip) (3-pic)2]n (5-aip = 5-aminoisophthalato, 3-pic = 3-picoline) was characterized by elemental analysis, FT-IR... 
FT-IR | Hirshfeld surface analysis | UV–Vis | XRD | TGA
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 04/2020, Volume 1205, p. 127630
Hydantoin compounds are important heterocyclic scaffolds and a class of well-known bioactive molecules with a broad spectrum of pharmacological properties.... 
Fukui function | DFT | XRD | Phenytoin | Crystal structure | Hirshfeld surface
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 04/2020, Volume 1205, p. 127600
An experimental charge density analysis of the anti-inflammatory drug aceclofenac has been accomplished and compared with periodic Density Functional results.... 
Drug-receptor interactions | Contacts enrichment | Electron density | Electrostatics | Hirshfeld surface
Journal Article
Polyhedron, ISSN 0277-5387, 03/2020, Volume 178, p. 114345
Ferroelectricity, two dielectric anomalies, huge dielectric constant and intermolecular interactions were observed in a hybrid compound,... 
Bromoplumbate | Inorganic–organic hybrid | Ferroelectrics | Dielectrics | Hirshfeld surface
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 02/2020, Volume 501, p. 119276
[Display omitted] •Synthesis of new di-μ-oxidovanadium(V) complexes [(LH)VO(μ-O)2VO(LH)].•The complexes were characterized by 1H, 13C NMR, FT-IR and confirmed... 
X-ray diffraction | Hirshfeld analysis | DFT | Vanadium complexes | Antioxidant activity
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 02/2020, Volume 1201, p. 127131
We report a study of the structural and the linear and nonlinear optical and electrical properties of a new chalcone. Using the Møller-Plesset Perturbation and... 
NLO properties | Hirshfeld surfaces | Chalcone | CHEMISTRY, PHYSICAL | POLARIZATION
Journal Article
Polyhedron, ISSN 0277-5387, 01/2020, Volume 175, p. 114200
Synthesis, characterization, structural, computational, and Hirshfeld surface analyses of three new hydrogen-bond consolidated Mg(II) supramolecular motifs... 
Alkanesulfonate | Supramolecular | Magnesium | AIM | In situ | Hirshfeld surface
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 12/2019, Volume 1197, pp. 707 - 713
In this work, the study of the structure and theoretical properties of a new hexachlorostannate: (C7H10NO)2[SnCl6]·2H2O (1) are reported. The compound... 
Hexachlorostannate | Hirshfeld surface analysis | Synthesis | DFT calculations | Crystal structure
Journal Article
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