Information card for entry 2231730

Structure parameters

• Chemical name: 6-Methylnicotinic acid
• Formula: C7 H7 N O2
• Calculated formula: C7 H7 N O2
• SMILES: OC(=O)c1ccc(C)nc1
• Title of publication: 6-Methylnicotinic acid
• Authors of publication: Pan, Mei-Ling; Luo, Yang-Hui; Mao, Shu-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2345
• a: 3.8788 ± 0.0008 Å
• b: 13.634 ± 0.003 Å
• c: 6.1094 ± 0.0012 Å
• α: 90°
• β: 90.51 ± 0.03°
• γ: 90°
• Cell volume: 323.07 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes