Information card for entry 8107134

Structure parameters

• Formula: C18 H16 Cl2 N4 O2 S
• Calculated formula: C18 H16 Cl2 N4 O2 S
• SMILES: Clc1ccc(cc1)C1=NN(C(C1)c1c(Cl)ccc(N(=O)=O)c1)C(=S)NCC
• Title of publication: Crystal structure of 5-(2-chloro-5-nitrophenyl)-3-(4-chlorophenyl)-N-ethyl-4,5-dihydro-1H-pyrazole-1-carbothioamide, C18H16Cl2N4O2S
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alamri, Mesfer; Al-Omar, Mohamed A.; Ghabbour, Hazem A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1169 - 1170
• a: 9.195 ± 0.0005 Å
• b: 23.975 ± 0.0013 Å
• c: 9.5514 ± 0.0005 Å
• α: 90°
• β: 111.136 ± 0.002°
• γ: 90°
• Cell volume: 1963.96 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No