Information card for entry 1546495

Structure parameters

• Common name: 2Nitrobenzoic Acid + Isonicotinamide
• Formula: C26 H22 N6 O10
• Calculated formula: C26 H22 N6 O10
• SMILES: c1c[nH+]ccc1C(=O)N.c1cnccc1C(=O)N.c1cccc(c1C(=O)[O-])N(=O)=O.c1cccc(c1N(=O)=O)C(=O)O
• 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: 8.873 ± 0.002 Å
• b: 34.245 ± 0.008 Å
• c: 9.175 ± 0.002 Å
• α: 90°
• β: 105.942 ± 0.008°
• γ: 90°
• Cell volume: 2680.7 ± 1.1 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: 0.0661
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No