Information card for entry 8106535

Structure parameters

• Formula: C25 H19 N5 O3 S
• Calculated formula: C25 H19 N5 O3 S
• Title of publication: Crystal structure of 2-(1-benzyl-3-phenyl-1H-pyrazol-5-yl)-5-(4-nitrobenzylthio)-1,3,4-oxadiazole, C25H19N5O3S
• Authors of publication: Huang, Xu-Wen; You, Jin-Zong; Ni, Wan-Min; Zhang, Yi-Ping; Feng, Qi; Xu, Wen-Chang; Tong, Sheng-Yue; Li, Tang-Qi; Qi, De-Qiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 357 - 358
• a: 16.715 ± 0.002 Å
• b: 11.2677 ± 0.0015 Å
• c: 12.649 ± 0.0017 Å
• α: 90°
• β: 110.818 ± 0.002°
• γ: 90°
• Cell volume: 2226.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0836
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No