Information card for entry 2214774

Structure parameters

• Chemical name: 1-Benzyl-3-phenyl-1<i>H</i>-pyrazole-5-carboxylic acid
• Formula: C17 H14 N2 O2
• Calculated formula: C17 H14 N2 O2
• SMILES: c1ccc(cc1)c1cc(C(=O)O)n(Cc2ccccc2)n1
• Title of publication: 1-Benzyl-3-phenyl-1<i>H</i>-pyrazole-5-carboxylic acid
• Authors of publication: Tang, Zheng; Ding, Xiao-Ling; Dong, Wen-Liang; Zhao, Bao-Xiang
• Journal of publication: Acta Crystallographica, Section E: Structure Reports Online
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3473 - o3473
• a: 13.1764 ± 0.0005 Å
• b: 5.3356 ± 0.0002 Å
• c: 20.6646 ± 0.0007 Å
• α: 90°
• β: 106.132 ± 0.003°
• γ: 90°
• Cell volume: 1395.6 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes