Information card for entry 4121372

Structure parameters

• Formula: C22 H22 N2 O7
• Calculated formula: C22 H22 N2 O7
• SMILES: O=C(N)c1cccnc1.O[C@H](c1ccccc1)C(=O)O.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: 6.502 ± 0.0012 Å
• b: 7.522 ± 0.0008 Å
• c: 20.6532 ± 0.0017 Å
• α: 97.77 ± 0.005°
• β: 91.964 ± 0.004°
• γ: 90.557 ± 0.005°
• Cell volume: 1000.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes