[PDF] Top 20 Undecacarbonyl[(4 methylsulfanylphenyl)diphenylphosphane]triruthenium(0): crystal structure and Hirshfeld surface analysis
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Undecacarbonyl[(4 methylsulfanylphenyl)diphenylphosphane]triruthenium(0): crystal structure and Hirshfeld surface analysis
... The molecular packing of (I) features phenyl-C— H O(carbonyl) interactions occurring about a centre of inversion and leading to centrosymmetric dimers, Table 1. Connections between the dimers leading to a ... See full document
12
Crystal structure and Hirshfeld surface analysis of diiodido{N′ [(E) (phenyl)(pyridin 2 yl κN)methylidene]pyridine 2 carbohydrazide κ2N′,O}cadmium(II)
... mono-, di- and multinuclear structures (Afkhami et ...synthesis, crystal structure and Hirshfeld surface analysis of the title Cd II complex, (I), containing the tridentate ... See full document
12
Crystal structure and Hirshfeld surface analysis of ethyl 2 {4 [(3 methyl 2 oxo 1,2 dihydroquinoxalin 1 yl)methyl] 1H 1,2,3 triazol 1 yl}acetate
... the crystal, a combination of intermolecular C—H O and C—H N hydrogen bonds together with slipped -stacking [centroid– centroid distance = ...The Hirshfeld surface analysis of the ... See full document
11
Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of methyl 4 [3,6 bis(pyridin 2 yl)pyridazin 4 yl]benzoate
... and crystal structures, along with the Hirshfeld surface analysis, the intermolecular interaction energies and the density func- tional theory (DFT) computational calculations carried out ... See full document
13
Crystal structure and Hirshfeld surface analysis of 3,6 bis(pyrimidin 2 yl) 1,4 dihydro 1,2,4,5 tetrazine dihydrate
... the crystal, N—H O, N—H N, O—H O hydrogen bonds and aromatic – stacking interactions link the components into a three-dimensional supramolecular ...network. Hirshfeld surface analysis was used ... See full document
7
Crystal structure and Hirshfeld surface analysis of N (5 iodo 4 phenylthiazol 2 yl)acetamide
... The 1,3-thiazole ring is a structural motif frequently found in the pharmaceutical field in antibacterial (Alam et al., 2014), antifungal (Yu et al., 2007) and antiviral (Liu et al., 2011) agents among others. In the ... See full document
10
(E) 1 (Anthracen 9 yl) 3 (2 chloro 6 fluorophenyl)prop 2 en 1 one: crystal structure and Hirshfeld surface analysis
... the crystal, molecules are arranged into centrosymmetric dimers via pairs of C—H F hydrogen ...The crystal structure also features C— H and – interactions. Hirshfeld surface ... See full document
9
Crystal structure, Hirshfeld surface analysis and DFT studies of ethyl 2 {4 [(2 ethoxy 2 oxoethyl)(phenyl)carbamoyl] 2 oxo 1,2 dihydroquinolin 1 yl}acetate
... = phenyl and Carbx = carboxylate) hydrogen bonds (Table 1) link the molecules into a three-dimensional network structure ...the structure. The Hirshfeld surface analysis of the ... See full document
13
Crystal structure and Hirshfeld surface analysis of 3 (4 methoxyphenyl) 1 methyl 4 phenyl 1H pyrazolo[3,4 d]pyrimidine
... and crystal structures of the title compound, 3-(4-methoxyphenyl)-1- methyl-4-phenyl-1H-pyrazolo[3,4-d]pyrimidine ...a Hirshfeld surface ... See full document
9
3 Methyl 1 {(E) [1 (4 methylpyridin 2 yl)ethylidene]amino}thiourea: crystal structure and Hirshfeld surface analysis
... to 4-methyl-3-thiosemicarbazide ...single crystal X-ray diffraction analysis were obtained by recrystallization with absolute ethanol as ... See full document
9
Crystal structure and Hirshfeld surface analysis of (E) N′ [4 (piperidin 1 yl)benzylidene]arylsulfonohydrazides
... 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
25
Crystal structure and Hirshfeld surface analysis of ethyl 2 {[4 ethyl 5 (quinolin 8 yloxymethyl) 4H 1,2,4 triazol 3 yl]sulfanyl}acetate
... with bond lengths of 1.3222 (13), 1.3142 (12) and 1.3205 (12) A ˚ , respectively, while the other C—N bonds in the triazole and quinoline rings (C9—N1, C11—N4 and C12—N4) have single-bond character with bond lengths of ... See full document
9
Crystal structure and Hirshfeld surface analysis of 4 {[(anthracen 9 yl)methyl]amino}benzoic acid
... The two-dimensional fingerprint plots are given in Fig. 5. They reveal that the principal contributions to the overall surface involve H H contacts at 42.7% (Fig. 5b), followed by C H/H C contacts at 40.0% (Fig. ... See full document
9
Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6 bis(pyridin 2 yl) 4 {[(3aS,5S,5aR,8aR,8bS) 2,2,7,7 tetramethyltetrahydro 5H bis[1,3]dioxolo[4,5 b:4′,5′ d]pyran 5 yl)methoxy]methyl}pyridazine monohydrate
... and structure refinement details are summarized in Table ...and methyl H atoms, respectively, and constrained to ride on their parent atoms, with U iso (H) = ... See full document
14
Ethyl 2 (4 benzyl 3 methyl 6 oxo 1,6 dihydropyridazin 1 yl)acetate: crystal structure and Hirshfeld surface analysis
... A mixture of 3-benzylidene-4-oxopentanoic acid (0.05 mol) and hydrazine hydrate (0.1 mol) in ethanol (100 ml) was refluxed for 2 h. The precipitate formed was filtered off and recrystallized from acetone to obtain ... See full document
10
Crystal structure and Hirshfeld surface analysis of 4 [4 (1H benzo[d]imidazol 2 yl)phenoxy]phthalonitrile monohydrate
... The synthesis of the title compound (Fig. 7) was described by Sen et al. (2018). 4-[4-(1H-Benzo[d]imidazole-2yl)phenoxy]- phthalonitrile, 4-nitrophthalonitrile (0.989 g, 5.71 mmol) and ... See full document
9
A Hirshfeld Surface Analysis and Crystal Structure of 2’ [1 (2 Fluoro Phenyl) 1H tetrazol 5 Yl] 4 Methoxy Biphenyl 2 Carbaldehyde
... All reagents were purchased as reagent grade and used without further purification. The reaction was monitored and determination of product was accomplished by TLC technique. The melting point was determined on SE- ... See full document
8
Crystal structure and Hirshfeld surface analysis of bis(benzoato κ2O,O′)[bis(pyridin 2 yl κN)amine]nickel(II)
... 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
11
Crystal structure, Hirshfeld surface analysis and DFT studies of 2 [5 (4 methylbenzyl) 6 oxo 3 phenyl 1,6 dihydropyridazin 1 yl]acetic acid
... The overall two-dimensional fingerprint plot and those delineated into H H, H C/ C H, H O/O H, H N/ N H and C C contacts are illustrated in Fig. 4a–f, respectively. The H H interaction makes the largest contri- bution ... See full document
10
4 (4 Acetyl 5 methyl 1H 1,2,3 triazol 1 yl)benzonitrile: crystal structure and Hirshfeld surface analysis
... 3a), phenyl-H8 and H10 atoms ...and phenyl-H7 ...involving methyl-C4 and carbonyl-O1 atoms (Table 2) is also observed as the faint-red spots near these atoms in ... See full document
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