Information card for entry 8105750

Structure parameters

• Formula: C26 H18 Br N3 O2
• Calculated formula: C26 H18 Br N3 O2
• SMILES: Brc1ccc(cc1)N/C(=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1)c1ccco1
• Title of publication: Crystal structure of (Z)-4-(((4-bromophenyl)amino)(furan-2-yl)methylene)-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-one, C26H18BrN3O2
• Authors of publication: Li, Zhang; Wu, Qiong; Zhang, Ya-Zhai; Zhang, Wei-Ya; Chen, Hong-Li; Zhang, Heng-Qiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 559 - 561
• a: 9.5191 ± 0.0014 Å
• b: 23.056 ± 0.003 Å
• c: 10.0556 ± 0.0015 Å
• α: 90°
• β: 95.47 ± 0.003°
• γ: 90°
• Cell volume: 2196.9 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No