Information card for entry 1546493

Structure parameters

• Common name: 7A Benzamide + 2-Nitrobenzoic Acid
• Chemical name: Benzamide 2-nitrobenzoic acid
• Formula: C21 H17 N3 O9
• Calculated formula: C21 H17 N3 O9
• SMILES: N(=O)(=O)c1ccccc1C(=O)O.c1ccccc1C(=O)N.N(=O)(=O)c1ccccc1C(=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: 7.988 ± 0.003 Å
• b: 11.004 ± 0.005 Å
• c: 12.725 ± 0.006 Å
• α: 73.939 ± 0.01°
• β: 75.605 ± 0.01°
• γ: 89.042 ± 0.011°
• Cell volume: 1039.5 ± 0.8 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.1601
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.2499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No