Information card for entry 2230290

Structure parameters

• Chemical name: Isonicotinonitrile‒4-methylbenzoic acid (1/1)
• Formula: C14 H12 N2 O2
• Calculated formula: C14 H12 N2 O2
• SMILES: n1ccc(cc1)C#N.OC(=O)c1ccc(C)cc1
• Title of publication: Isonicotinonitrile‒4-methylbenzoic acid (1/1)
• Authors of publication: Cai, Xing-Wei; Lu, Hong-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1555
• a: 7.5368 ± 0.0015 Å
• b: 13.049 ± 0.003 Å
• c: 24.749 ± 0.005 Å
• α: 90°
• β: 94.2 ± 0.03°
• γ: 90°
• Cell volume: 2427.5 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes