Information card for entry 7200584

Structure parameters

• Common name: nicotinamide fumaric acid 1:1
• Chemical name: nicotinamide fumaric acid 1:1
• Formula: C10 H10 N2 O5
• Calculated formula: C10 H10 N2 O5
• SMILES: NC(=O)c1cnccc1.OC(=O)/C=C/C(=O)O
• Title of publication: Nicotinamide fumaric acid supramolecular cocrystals: diversity of stoichiometry
• Authors of publication: Orola, Liana; Veidis, Mikelis V.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 415
• a: 5.55 ± 0.001 Å
• b: 13.792 ± 0.001 Å
• c: 14.36 ± 0.002 Å
• α: 90°
• β: 93.41 ± 0.01°
• γ: 90°
• Cell volume: 1097.2 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0394
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0483
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No