Information card for entry 2214245

Structure parameters

• Chemical name: 1-(6-Chloropyridin-3-ylmethyl)-3-phenyl-1<i>H</i>-pyrazole-5-carboxylic acid
• Formula: C16 H12 Cl N3 O2
• Calculated formula: C16 H12 Cl N3 O2
• SMILES: c1ccc(cc1)c1cc(C(=O)O)n(Cc2ccc(Cl)nc2)n1
• Title of publication: 1-(6-Chloropyridin-3-ylmethyl)-3-phenyl-1<i>H</i>-pyrazole-5-carboxylic acid
• Authors of publication: Tang, Zheng; Tang, Zheng; Ding, Xiao-Ling; Dong, Wen-Liang; Zhao, Bao-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3348 - o3348
• a: 20.543 ± 0.0005 Å
• b: 54.5902 ± 0.0015 Å
• c: 5.1134 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5734.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes