Hirshfeld Surface (HS)
![Crystal structure and Hirshfeld surface analysis of poly[[di μ3 glycine lithium] perchlorate]](data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==)
Crystal structure and Hirshfeld surface analysis of poly[[di μ3 glycine lithium] perchlorate]
... The Hirshfeld surface (HS) analysis was carried out in order to understand the nature of the intermolecular interactions present in the crystal ...The Hirshfeld surfaces for the cation (consisting of ...
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Crystal structure and Hirshfeld surface analysis of the new cyclodiphosphazane [EtNP(S)NMe2]2
... dominated by van der Waals interactions. The prevalence of these interactions is illustrated by an analysis of the three-dimensional Hirshfeld surface (HS) and by two-dimensional fingerprint plots (FP). The ...
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Hirshfeld Surface Analysis of Phthalyl Sulfacetamide
... 3-D Hirshfeld surface analysis and 2-D fingerprint analysis are performed to study the nature of interactions and their quantitative contributions towards the crystal ...of Hirshfeld surface ...
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Crystal structure and Hirshfeld surface analysis of 2 (4 nitrophenyl) 2 oxoethyl benzoate
... The Hirshfeld surface analysis (Spackman & Jayatilaka, 2009) and the associated two-dimensional fingerprint plots (McKinnon et ...2017). Hirshfeld surface analysis enables the ...
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Crystal structure and Hirshfeld surface analysis of bis[hydrazinium(1+)] hexafluoridosilicate: (N2H5)2SiF6
... = 0.8 A ˚ ) at the bottom right (acceptor) of the fingerprint plot. The H H contacts appear in the middle of the scattered points; these contacts comprise 13.6% of the total Hirshfeld surface [Fig. 5(c)]. ...
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Crystal structure and Hirshfeld surface analysis of 2 (4 nitrophenyl) 2 oxoethyl picolinate
... The overall two-dimensional fingerprint plot for the title compound and those delineated into O H/H H, H H, C H/H C, C O/O C and N H/H N contacts are illustrated in Fig. 6; the percentage contributions from the different ...
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(E) {[(Butylsulfanyl)methanethioyl]amino}(4 methoxybenzylidene)amine: crystal structure and Hirshfeld surface analysis
... as a result of the prominent intermolecular N—H S inter- action. The points corresponding to S H/H S contacts involving the thione-S1 and methoxybenzene-H4 atoms, occurring within the supramolecular chain shown in Fig. ...
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Crystal structure and Hirshfeld surface analysis of 2,5 dibromoterephthalic acid ethylene glycol monosolvate
... Analysis of the two-dimensional fingerprint plots reveals that the H O/O H (28.8%) contacts are the dominant contri- butors to the Hirshfeld surface. The contribution of the Br H/H Br contacts is 22.1%, ...
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Crystal structure and Hirshfeld surface analysis of 4 allyl 2 methoxy 6 nitrophenol
... Eugenol, the main constituent of clove essential oil, has many interesting biological properties and participates in the synthesis of bioactive compounds (Kaufman, 2015). The nitroeugenol isomers were tested for their ...
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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 (E) 1 (2,3 Dichlorobenzylidene) 2 Phenylhydrazine
... The title compound, (E)-1-(2,3-dichlorobenzylidene)-2-phenylhydrazine was synthesized. The crystal structure of the title compound was determined and analyzed by single crystal X-ray diffraction studies. The dihedral ...
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Crystal structure and Hirshfeld surface analysis of ethyl 5 phenylisoxazole 3 carboxylate
... the Hirshfeld surface area for each type of intermolecular contact are illustrated in ...Hirshfeld surface. The C H and N H interactions cover 23.2% and 9.2% of the surface, ...
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Hydrazinium 2 amino 4 nitrobenzoate dihydrate: crystal structure and Hirshfeld surface analysis
... molecular interactions in the crystal. The pair of charge- assisted water-O—H O(carboxylate) hydrogen bonds between the water-O—H2W and —H4W atoms and carboxylate-O1 and -O2 atoms are evident through the bright- red ...
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Three New Compounds Derived from Nitrofurantoin: X Ray Structures and Hirshfeld Surface Analyses
... The Hirshfeld surface [15] [16] provides a remarkable way of exploring intermolecular interactions in mole- cular crystals using a partitioning of crystal space in a novel visual ...the Hirshfeld ...
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N [2 (Trifluoromethyl)phenyl]maleamic acid: crystal structure and Hirshfeld surface analysis
... acids. In the crystal, inversion dimers linked by pairs of O—H O hydrogen bonds are connected via N—H O hydrogen bonds and C—H O interactions into (100) sheets, which are cross-linked by another C—H O interaction to ...
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Crystal structure and Hirshfeld surface analysis of N,N′ bis(2 nitrophenyl)glutaramide
... N—H O hydrogen bonds between the amide nitrogen atom and the O atom of the ortho-nitro substituent on the phenyl ring, enclosing an S(6) ring motif. In the amide and aliphatic segments, all the N—H, C O and C—H bonds are ...
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Undecacarbonyl[(4 methylsulfanylphenyl)diphenylphosphane]triruthenium(0): crystal structure and Hirshfeld surface analysis
... the Hirshfeld surfaces are summarized in Table ...the Hirshfeld surfaces is due to the presence of the carbonyl groups on the Ru-cluster which leads to an increase in the contribution of O H/H O contacts to ...
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Structural Elucidation, Synthesis, Characterization and Hirshfeld Surface Analysis of ethyl 2-(2-bromophenoxy)acetate
... C(4). Hirshfeld surface analysis for visually analyzing intermolecular interactions in crystal structures employing molecular surface contours and 2D fingerprint plots have been used to examine ...
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Crystal structure and Hirshfeld surface analysis of tetraaquabis(isonicotinamide κN1)nickel(II) fumarate
... the surface and the hydrogen atoms outside the surface of Hirshfeld and vice versa (H C/ C H) and has two symmetrical wings on the left and right sides ...
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Structural characterization and Hirshfeld surface analysis of a CoII complex with imidazo[1,2 a]pyridine
... The C—H Cl interactions appear as two distinct spikes in the fingerprint plot (Fig. 5) of the title complex, where Cl H interactions have a larger contribution (18.4%) than their H Cl counterparts (11.6%). Thus, the sum ...
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