Information card for entry 8105944

Structure parameters

• Formula: C28 H23 F2 N3 O S
• Calculated formula: C28 H23 F2 N3 O S
• Title of publication: The crystal structure of N-(7-(4-fluorobenzylidene)-3-(4-fluorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbonothioyl)benzamide, C28H23F2N3OS
• Authors of publication: Alotaibi, Mohammad Hayal; Abdel-Wahab, Bakr F.; Aldosari, Obaid Fahad; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 1083 - 1085
• a: 20.3481 ± 0.0008 Å
• b: 10.2647 ± 0.0004 Å
• c: 23.6975 ± 0.0011 Å
• α: 90°
• β: 105.317 ± 0.005°
• γ: 90°
• Cell volume: 4773.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No