HIRSHFELD SURFACE
Crystal structure and Hirshfeld surface analysis of N,N′ bis(3 tert butyl 2 hydroxy 5 methylbenzylidene)ethane 1,2 diamine
... dimers. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H H ...
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Racemic mefloquinium chlorodifluoroacetate: crystal structure and Hirshfeld surface analysis
... The Hirshfeld surface calculations for the title salt (I) were performed in accord with an earlier publication on a related salt (Jotani et ...the Hirshfeld surfaces mapped over d norm in ...
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A Hirshfeld Surface Analysis and Crystal Structure of 2’ [1 (2 Fluoro Phenyl) 1H tetrazol 5 Yl] 4 Methoxy Biphenyl 2 Carbaldehyde
... given in Table 1. Table 2 lists the hydrogen bonds. All the figures (ORTEP, packing and hydrogen bonding) were plotted using MERCURY [24]. Hirshfeld surface analyses were carried out and finger print plots ...
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m Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis
... the Hirshfeld surface, generally slightly favoured in a sample of CH aromatic molecules, results in a symmetric pair of wings, ...the Hirshfeld surface, ...
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Crystal structure and Hirshfeld surface analysis of 3 cyanophenylboronic acid
... the Hirshfeld surface (McKinnon et ...the surface is due to H H contacts, which represent van der Waals interactions, followed by N H and O H interactions, which contribute ...
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N,N′ Bis(pyridin 4 ylmethyl)oxalamide benzene monosolvate: crystal structure, Hirshfeld surface analysis and computational study
... The two-dimensional fingerprint plots were generated for overall (I) as well as its individual molecules to quantify the close contacts identified through the Hirshfeld surface analysis, see Fig. 6(a)–(e). ...
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Crystal Structure and Hirshfeld Surface Analysis of 4 Nitrophenyl Isocyanate
... 3D Hirshfeld surfaces and 2D fingerprint plots are unique for any crystal ...the Hirshfeld surface area from each type of interactions present, quoted as the “contact ...
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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
... In this study we offer the report of synthesis, characterization and structural studies of the title compounds, showing the E isomer in the solid state. The weaks intermolecular interactions, were successfully verified ...
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Crystal structure and Hirshfeld surface analysis of pulcherrin J
... In the crystal, the molecules are connected by O2— H2A O1 i interactions to generate C(8) chains propagating in the [100] direction. (Table 1, Fig. 2). The Hirshfeld surface analysis (Spackman et al., 2009) ...
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Crystal structure and Hirshfeld surface analysis of two 5,11 methanobenzo[g][1,2,4]triazolo[1,5 c][1,3,5]oxadiazocine derivatives
... Fig. 7(a) shows the 2D fingerprint plot of the sum of the contacts contributing to the Hirshfeld surface of compound I represented in normal mode. 2D fingerprint plots provide information about the major ...
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Crystal structure and Hirshfeld surface analysis of the methanol solvate of sclareol, a labdane type diterpenoid
... the Hirshfeld surface; distinct spikes denote the O H/H O interactions ...generated Hirshfeld surface. Views of the Hirshfeld surface mapped over shape-index and curvature are ...
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Crystal structure and Hirshfeld surface analysis of (Z) 6 [(2 hydroxy 4 methylanilino)methylidene] 4 methylcyclohexa 2,4 dien 1 one
... plotted with a colour scale of 0.7370 to 1.3366 A ˚ with a standard (high) surface resolution. Fig. 4b shows the mol- ecular electrostatic potential plotted over the three-dimen- sional Hirshfeld ...
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Crystal structure and Hirshfeld surface analysis of diaquabis(isonicotinamide κN)bis(2,4,6 trimethylbenzoato κO1)nickel(II) dihydrate
... graphical representation of the Hirshfeld surface (Fig. 4) suggest the locations of the donors and acceptors of inter- molecular contacts, which are represented in Fig. 3 as bright- red spots near ...
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Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethylenediamine and non coordinated benzoate
... amine)copper(II) cations and four nitrobenzoate anions are present in the asymmetric unit. All four anions are ‘whole-molecule’ disordered over two sets of sites. The major components have refined occupancies of 0.572 ...
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A triclinic polymorph of tricyclohexylphosphane sulfide: crystal structure and Hirshfeld surface analysis
... 3085; Reibenspies et al. (1996). Z. Kristallogr. 211, 400]. While conformational differences exist between the non-symmetric molecule in the triclinic polymorph, cf. the mirror-symmetric molecule in the orthorhombic ...
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Crystal structure and Hirshfeld surface analysis of 2 aminopyridinium hydrogen phthalate
... Crystal engineering and the design of supramolecular archi- tectures are of significant interest owing to the technological applications of the resulting materials in the electronics and optical industries. ...
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Crystal structure and Hirshfeld surface analysis of 1,2,4 triazolium hydrogen oxalate
... N—H O , O—H O, C–H O) were found to be the major contributors towards the Hirshfeld surface, whereas H N/N H contacts (i.e. C—H N) between the 1,2,4- triazolium cations play a minor role in the ...
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Crystal and geometry optimized structure, and Hirshfeld surface analysis of 1 (2 bromoethyl)indoline 2,3 dione
... In Hirshfeld surface diagrams, the contacts with distances shorter than the sum of the van der Waals radii are indicated as red and the contacts with distances longer than the van der Waals radii are ...
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Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3 cyclohexanebis(methylammonium): [3 (azaniumylmethyl)cyclohexyl]methanaminium dinitrate
... , was obtained by a reaction between 1,3-cyclo- hexanebis(methylamine) and nitric acid. The cyclohexane ring of the organic cation is in a chair conformation with the methylammonium substituents in the equatorial ...
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Crystal structures and Hirshfeld surface analyses of 4,4′ {[1,3 phenylenebis(methylene)]bis(oxy)}bis(3 methoxybenzaldehyde) and 4,4′ {[(1,4 phenylenebis(methylene)]bis(oxy)}bis(3 methoxybenzaldehyde)
... are 0.0 and 89.87 (12) . In the crystal of (I), molecules are linked by C—H O hydrogen bonds and C—H interactions, forming ribbons propagating along the [101] direction. In the crystal of (II), molecules are linked by ...
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