Information card for entry 1546494

Structure parameters

• Common name: Nicotinamide + 2Nitrobenzoic Acid
• Chemical name: Nicotinamide 2-Nitrobenzoic Acid
• Formula: C13 H11 N3 O5
• Calculated formula: C13 H11 N3 O5
• SMILES: OC(=O)c1ccc(N(=O)=O)cc1.O=C(N)c1cccnc1
• 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: 7.1167 ± 0.0005 Å
• b: 7.559 ± 0.0005 Å
• c: 12.8081 ± 0.0009 Å
• α: 85.164 ± 0.002°
• β: 75.933 ± 0.002°
• γ: 85.895 ± 0.002°
• Cell volume: 665.04 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No