Information card for entry 7200583

Structure parameters

• Common name: nicotinamide fumaric acid 2:1
• Chemical name: nicotinamide fumaric acid 2:1
• Formula: C16 H16 N4 O6
• Calculated formula: C16 H16 N4 O6
• SMILES: C(=O)(c1cnccc1)N.C(=O)(/C=C/C(=O)O)O.C(=O)(c1cnccc1)N
• 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: 5.592 ± 0.003 Å
• b: 12.044 ± 0.001 Å
• c: 13.131 ± 0.005 Å
• α: 90°
• β: 96 ± 0.05°
• γ: 90°
• Cell volume: 879.5 ± 0.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1029
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No