Information card for entry 7200288

Structure parameters

• Common name: nictinamide:fumaric acid 1:1
• Chemical name: nictinamide:fumaric acid 1:1
• Formula: C10 H10 N2 O5
• Calculated formula: C10 H10 N2 O5
• SMILES: O=C(N)c1cnccc1.O=C(O)/C=C/C(=O)O
• Title of publication: Control and interconversion of cocrystal stoichiometry in grinding: stepwise mechanism for the formation of a hydrogen-bonded cocrystal
• Authors of publication: Karki, Shyam; Friščić, Tomislav; Jones, William
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 470
• a: 5.5314 ± 0.0001 Å
• b: 13.7844 ± 0.0004 Å
• c: 14.2056 ± 0.0005 Å
• α: 90°
• β: 92.59 ± 0.001°
• γ: 90°
• Cell volume: 1082.03 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0929
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No