Information card for entry 1546489

Structure parameters

• Common name: Nicotinamide + 2Nitrobenzoic Acid from MeCN
• Formula: C20 H16 N4 O9
• Calculated formula: C20 H16 N4 O9
• SMILES: c1(ccccc1C(=O)O)N(=O)=O.c1[nH+]cccc1C(=O)N.c1(ccccc1N(=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: 27.715 ± 0.003 Å
• b: 7.0371 ± 0.0007 Å
• c: 21.947 ± 0.002 Å
• α: 90°
• β: 105.132 ± 0.004°
• γ: 90°
• Cell volume: 4132 ± 0.7 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No