[PDF] Top 20 m Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis
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m Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis
... (Gatfaoui et al., 2014) the cis conformation occurs. Thus, the cation conformation is modified when substituting sulfate or chloride anions by nitrates. Examination of the organic cations shows that the bond ... See full document
8
Crystal structure and Hirshfeld surface analysis of pulcherrin J
... The crystal structure of pulcherrin J shows it to be composed of a central core of three trans-fused cyclohexane rings and a near planar five-membered furan ring, along with an axially oriented cinnamate ... See full document
11
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 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
20
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
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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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Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3 cyclohexanebis(methylammonium): [3 (azaniumylmethyl)cyclohexyl]methanaminium dinitrate
... The design of new organic–inorganic hybrid ionic materials is of current interest for various applications, particularly in the areas of crystal engineering, supramolecular chemistry and materials science ... See full document
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Crystal structure and Hirshfeld surface analysis of diaquabis(isonicotinamide κN)bis(2,4,6 trimethylbenzoato κO1)nickel(II) dihydrate
... The crystal structure of NA was first determined in 1954 (Wright & King, ...the crystal structures of metal complexes with benzoic acid derivatives, which are of interest because of the number of ... See full document
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Crystal structure and Hirshfeld surface analysis of 1,2,4 triazolium hydrogen oxalate
... Extensive hydrogen-bonding interactions in the crystal of the title salt (I) are observed, the numerical values of which are collated in Table 1. As shown in Fig. 2, each hydrogen oxalate anion is linked with ... See full document
7
Crystal structure and Hirshfeld surface analysis of 2 aminopyridinium hydrogen phthalate
... in crystal engineering as they lead to direc- tional molecular recognition events between molecules or ions, and therefore mediate self-assembly of well-defined supramolecular networks (Guelmami et ...the ... See full document
9
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
... 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
12
Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E) N′ (3 hydroxy 4 methoxybenzylidene)nicotinohydrazide monohydrate
... In the crystal of the title compound (Fig. 2), the water mol- ecule interacts with three neighbouring nicotinohydrazide molecules with the O4 water oxygen atom acting as a hydrogen acceptor through N2—H2N O4 and ... See full document
8
Hirshfeld surface analysis and crystal structure of N (2 methoxyphenyl)acetamide
... The amide function is one of the most important linkages in natural chemistry. It is the key linker in peptides and a number of polymers, and is additionally found in numerous pharma- ceuticals and other items (Dam et ... See full document
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Crystal structure and Hirshfeld surface analysis of N,N′ bis(2 nitrophenyl)glutaramide
... A mixture of glutaric acid (0.2 mol) and thionyl chloride (1.0 mol) was heated for half an hour at 363 K. Then 2- nitroaniline (0.4 mol) was added dropwise under stirring. The resultant mixture was stirred for 3 h and ... See full document
13
Crystal structure and Hirshfeld surface analysis of 2,5 dibromoterephthalic acid ethylene glycol monosolvate
... in crystal engineering to drive the self- assembly of functional supramolecular networks through intermolecular interactions such as hydrogen bonds, halogen bonds, and aromatic – stacking interactions (Lemmerer, ... See full document
7
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
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 and Hirshfeld Surface Analysis of 4 Nitrophenyl Isocyanate
... 3D Hirshfeld surfaces and 2D fingerprint plots are unique for any crystal ...the crystal and at the same time, it can also be broken down to give the relative contribution to the Hirshfeld ... See full document
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Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E) 4 bromo N′ (4 methoxybenzylidene)benzohydrazide
... The title compound was synthesized by the reaction of a 1:1 molar ratio mixture of a hot ethanolic solution (20 mL) of 4-bromobenzohydrazide (0.213 mg) and a hot ethanolic solu- tion of 4-methoxybenzaldehyde (0.136 mg). ... See full document
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Synthesis, crystal structure and Hirshfeld surface analysis of tetraaquabis(isonicotinamide κN1)cobalt(II) fumarate
... solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015b); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare ... See full document
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