Information card for entry 1546496

Structure parameters

• Common name: Isonicotinamide + 2-Aminobenzoic Acid
• Formula: C13 H13 N3 O3
• Calculated formula: C13 H13 N3 O3
• SMILES: O=C(O)c1c(N)cccc1.O=C(N)c1ccncc1
• Title of publication: Will they co-crystallize?
• Authors of publication: Wicker, Jerome G. P.; Crowley, Lorraine M.; Robshaw, Oliver; Little, Edmund J.; Stokes, Stephen P.; Cooper, Richard I.; Lawrence, Simon E.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 36
• Pages of publication: 5336 - 5340
• a: 12.516 ± 0.005 Å
• b: 10.899 ± 0.004 Å
• c: 9.306 ± 0.003 Å
• α: 90°
• β: 95.296 ± 0.012°
• γ: 90°
• Cell volume: 1264 ± 0.8 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• 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: 0.1847
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No