Information card for entry 4121330

Structure parameters

• Formula: C32 H32 N8 O7
• Calculated formula: C32 H32 N8 O7
• SMILES: O=C(N)c1cnccc1.O=C(N)c1cnccc1.O=C(N)c1cnccc1.O=C(N)c1cnccc1.O[C@H](c1ccccc1)C(=O)O
• Title of publication: Cocrystals of Nicotinamide and (R)-Mandelic Acid in Many Ratios with Anomalous Formation Properties
• Authors of publication: Si-Wei Zhang; Michelle T. Harasimowicz; Melgardt M. de Villiers; Lian Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18981 - 18989
• a: 6.081 ± 0.0007 Å
• b: 34.245 ± 0.004 Å
• c: 7.4405 ± 0.0009 Å
• α: 90°
• β: 99.28 ± 0.009°
• γ: 90°
• Cell volume: 1529.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No