Information card for entry 2225216

Structure parameters

• Chemical name: Isonicotinonitrile‒benzoic acid (1/1)
• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: OC(=O)c1ccccc1.n1ccc(cc1)C#N
• Title of publication: Isonicotinonitrile‒benzoic acid (1/1)
• Authors of publication: Cui, Li-Jing; Chen, Xin-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o722
• a: 7.4274 ± 0.0015 Å
• b: 7.7389 ± 0.0015 Å
• c: 11.668 ± 0.002 Å
• α: 85.26 ± 0.03°
• β: 76.44 ± 0.03°
• γ: 62.79 ± 0.02°
• Cell volume: 579.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1248
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes