Information card for entry 4506511

Structure parameters

• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: O=C(N)c1cnccc1.O=C(O)[C@H](O)c1ccccc1
• Title of publication: Formation Enthalpies and Polymorphs of Nicotinamide‒R-Mandelic Acid Co-Crystals
• Authors of publication: Zhang, Si-Wei; Guzei, Ilia A.; de Villiers, Melgardt M.; Yu, Lian; Krzyzaniak, Joseph F.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 4090
• a: 5.2406 ± 0.0003 Å
• b: 10.0477 ± 0.0006 Å
• c: 12.6006 ± 0.0007 Å
• α: 90°
• β: 95.678 ± 0.004°
• γ: 90°
• Cell volume: 660.24 ± 0.07 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: 0.0472
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No