Information card for entry 4500305

Structure parameters

• Chemical name: salicylic acid/benzamide co-crystal
• Formula: C14 H13 N O4
• Calculated formula: C14 H13 N O4
• SMILES: OC(=O)c1ccccc1O.O=C(N)c1ccccc1
• 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: 5.3419 ± 0.0005 Å
• b: 9.5609 ± 0.0008 Å
• c: 23.528 ± 0.003 Å
• α: 90°
• β: 91.294 ± 0.009°
• γ: 90°
• Cell volume: 1201.3 ± 0.2 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: 0.1166
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No