Information card for entry 2210874

Structure parameters

• Chemical name: (E)-4-[(4-Bromobenzylidene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C18 H16 Br N3 O
• Calculated formula: C18 H16 Br N3 O
• SMILES: c1(ccccc1)N1C(=O)C(=C(C)N1C)/N=C/c1ccc(cc1)Br
• Title of publication: (<i>E</i>)-4-[(4-Bromobenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Yang, Guo-Bing; Zheng, Yun-Fa; Zhang, Chun-Niu; Yang, Ming-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5328 - o5329
• a: 6.9803 ± 0.0004 Å
• b: 17.5191 ± 0.0009 Å
• c: 26.9377 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3294.2 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes