[PDF] Top 20 Crystal structure and Hirshfeld surface analysis of pulcherrin J
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Crystal structure and Hirshfeld surface analysis of pulcherrin J
... the crystal, the molecules are connected by O2— H2A O1 i interactions to generate C(8) chains propagating in the [100] ...The Hirshfeld surface analysis (Spackman et ...total Hirshfeld ... See full document
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Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E) 4 bromo N′ (2,3 dichlorobenzylidene)benzohydrazide
... the structure of DNA (Tiwari et ...the crystal structure, the Hirshfeld surface analysis and the mol- ecular orbital analysis of the title compound, (E)-4-bromo-N 0 - ... See full document
8
Crystal structure and Hirshfeld surface analysis of 3 cyanophenylboronic acid
... and crystal structures of 3-cyanophenylboronic acid, ...a Hirshfeld surface analysis was performed to visualize and quantify the intermolecular interactions in the crystal ... See full document
7
Crystal structure and Hirshfeld surface analysis of (succinato κO)[N,N,N′,N′ tetrakis(2 hydroxyethyl)ethylenediamine κ5O,N,N′,O′,O′′]nickel(II) tetrahydrate
... Hirshfeld surface analysis was used to investigate the presence of hydrogen bonds and intermolecular interactions in the crystal structure and two-dimensional fingerprint plots were ... See full document
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Supramolecular patterns and Hirshfeld surface analysis in the crystal structure of bis(2 amino 4 methoxy 6 methylpyrimidinium) isophthalate
... Pyrimidine and aminopyrimidine derivatives have useful applications in many fields, for example as pesticides and pharmaceutical agents (Condon et al., 1993), while imazo- sulfuron, ethirmol and mepanipyrim have been ... See full document
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Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethylenediamine and non coordinated benzoate
... single crystal structure determination and Hirshfeld surface analysis of a copper(II) complex containing ethylenediamine and ... See full document
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Crystal structure and Hirshfeld surface analysis of 2 aminopyridinium hydrogen phthalate
... for structure-extension properties, which connect the molecules in the supramolecular ...molecular structure but also the crystal packing via intermolecular ...This structure-extension ... See full document
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Crystal structure and Hirshfeld surface analysis of 1,2,4 triazolium hydrogen oxalate
... Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, ... See full document
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Hirshfeld surface analysis and crystal structure of N (2 methoxyphenyl)acetamide
... reaction of (4-{2-benzyloxy-5-[(E)-(3-chloro-4-methylphenyl)diazenyl]benzyl- idene}-2-phenyloxazol-5(4H)-one) with 2-methoxyaniline in the presence of acetic acid as solvent. The amide group is not coplanar with the ... See full document
8
Crystal structure and Hirshfeld surface analysis of diaquabis(isonicotinamide κN)bis(2,4,6 trimethylbenzoato κO1)nickel(II) dihydrate
... the Hirshfeld surface ...the analysis results, the most important interaction is H H contributing ...the structure are C C, N H/H N, C O/O C and C N/N C, found to contribute only ... See full document
11
A triclinic polymorph of tricyclohexylphosphane sulfide: crystal structure and Hirshfeld surface analysis
... The molecular structure of (I), Fig. 1, features a tetrahedrally coordinated P V centre defined by a thione-S and three - carbon atoms of the cyclohexyl substituents. The P1—C bond lengths span an experimentally ... See full document
13
Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3 cyclohexanebis(methylammonium): [3 (azaniumylmethyl)cyclohexyl]methanaminium dinitrate
... In the crystal, the (CHMA) 2+ cations and nitrate anions are linked by N—H O hydrogen bonds into infinite layers parallel to the ac plane (Fig. 3). Each layer is formed of infinite undulating chains running ... See full document
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Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E) 4 bromo N′ (4 methoxybenzylidene)benzohydrazide
... (6) graph-set motif. The chains are further linked into a three- dimensional network by C—H interactions. A Hirshfeld surface analysis indicates that the most important contributions to the ... See full document
8
Crystal structure and Hirshfeld surface analysis of N,N′ bis(2 nitrophenyl)glutaramide
... Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, ... See full document
13
Crystal structure and Hirshfeld surface analysis of a pyridiniminium bromide salt: 1 [2 ([1,1′ biphenyl] 4 yl) 2 oxoethyl] 3 methyl 1,4 dihydropyridin 4 iminium bromide
... the N–H hydrogen atom and on the bromide atom, which is the result of the strong N2—H1N2 Br1 and N2— H2N2 Br1 hydrogen bonds present in the structure (Fig. 4a). These observations are further confirmed by the ... See full document
10
Crystal structure determination, Hirshfeld surface analysis and energy frameworks of 6 phenylsulfonyl 6H thieno[3,2 c]carbazole
... the Hirshfeld surface using a STO-3G basis set and the Hartee–Fock level of theory (Spackman et ...shape-index surface (Fig. 3c). Areas on the Hirshfeld surface with high ... See full document
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Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E) N′ (3 hydroxy 4 methoxybenzylidene)nicotinohydrazide monohydrate
... intermolecular N—H O, C—H O, O—H O and O—H N hydrogen- bonding interactions, leading to the formation of a supramolecular framework. A Hirshfeld surface analysis indicates that the most important ... See full document
8
Crystal structure and Hirshfeld surface analysis of 2,5 dibromoterephthalic acid ethylene glycol monosolvate
... Crystal data, data collection and structure refinement details are summarized in Table 2. The carbon-bound H atoms were placed in geometrically calculated positions and refined as riding with C—H = 0.93 A ˚ ... See full document
7
Crystal structure and Hirshfeld surface analysis of 2,4,6,11 tetrakis(4 fluorophenyl) 9 oxa 1,5 diazatricyclo[5 3 1 03 8]undecane
... supramolecular structure of compound (III) features C—H N hydrogen bonds, which link the molecules along the b-axis direction, and C—H ...the crystal packing is further supported by N—H and C—H ... See full document
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← Return to Article Details CRYSTAL STRUCTURE AND HIRSHFELD SURFACE ANALYSIS OF (E)-5-PHENYL-3-((4- (TRIFLUOROMETHYL)BENZYLIDENE)AMINO)THIAZOLIDIN-2-IMINIUM BROMIDE
... with anisotropic displacement parameters. All hydrogen atoms were included in their calculated positions, assigned fixed isotropic thermal parameters and constrained to ride on their parent atoms. A summary of the ... See full document
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