Information card for entry 4500306

Structure parameters

• Chemical name: 3-nitrobenzoic acid/benzamide co-crystal
• Formula: C14 H12 N2 O5
• Calculated formula: C14 H12 N2 O5
• SMILES: O=C(O)c1cc(ccc1)N(=O)=O.O=C(c1ccccc1)N
• Title of publication: Making Benzamide Cocrystals with Benzoic Acids: The Influence of Chemical Structure.
• Authors of publication: Seaton, Colin C.; Parkin, Andrew
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1502
• a: 16.2626 ± 0.0011 Å
• b: 6.8717 ± 0.0004 Å
• c: 11.98 ± 0.0008 Å
• α: 90°
• β: 107.429 ± 0.007°
• γ: 90°
• Cell volume: 1277.32 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No