Information card for entry 8102552

Structure parameters

• Chemical name: 3-Pyrid-4-yibenzoic acid, C~12~H~9~NO~2~
• Formula: C12 H9 N O2
• Calculated formula: C12 H9 N O2
• SMILES: c1(cc(ccc1)c1ccncc1)C(=O)O
• Title of publication: Crystal structure of 3-pyrid-4-ylbenzoic acid, C12H9NO2
• Authors of publication: Feng-Xing Niu; Ji-Wu Wang; Xiang-Yang Hou; Yuan-Yuan Lian; Long Tang; Zhu-Lian Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 539
• a: 13.828 ± 0.002 Å
• b: 7.0102 ± 0.0012 Å
• c: 19.472 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1887.6 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0649
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No