Information card for entry 4500308

Structure parameters

• Formula: C14 H11 N3 O7
• Calculated formula: C14 H11 N3 O7
• SMILES: c1(cc(cc(c1)C(=O)O)N(=O)=O)N(=O)=O.c1(C(=O)N)ccccc1
• 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: 8.4617 ± 0.0018 Å
• b: 10.738 ± 0.002 Å
• c: 16.049 ± 0.003 Å
• α: 90°
• β: 99.334 ± 0.007°
• γ: 90°
• Cell volume: 1438.9 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0529
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No