Information card for entry 2219020

Structure parameters

• Chemical name: 3-Chloro-6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinic acid‒triphenylphosphine oxide (1/1)
• Formula: C29 H25 Cl N3 O3 P
• Calculated formula: C29 H25 Cl N3 O3 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.OC(=O)c1nc(n2nc(cc2C)C)ccc1Cl
• Title of publication: 3-Chloro-6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinic acid‒triphenylphosphine oxide (1/1)
• Authors of publication: Hu, Fei-Long; Huang, Zhong-Jing; Zhang, Shan-Shan; Zhuang, Yue; Luo, Wei-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1427
• a: 16.6694 ± 0.0014 Å
• b: 9.8176 ± 0.0011 Å
• c: 18.272 ± 0.002 Å
• α: 90°
• β: 116.089 ± 0.002°
• γ: 90°
• Cell volume: 2685.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1082
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes