Information card for entry 8107102

Structure parameters

• Formula: C16 H13 Br F N3 S
• Calculated formula: C16 H13 Br F N3 S
• Title of publication: Crystal structure of 3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide, C16H13BrFN3S
• Authors of publication: Ghabbour, Hazem A.; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Mohammad Asmari, Majid; El-Hiti, Gamal A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1073 - 1074
• a: 14.6734 ± 0.0006 Å
• b: 11.1226 ± 0.0005 Å
• c: 9.4184 ± 0.0004 Å
• α: 90°
• β: 102.524 ± 0.002°
• γ: 90°
• Cell volume: 1500.57 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0795
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No