Information card for entry 7211936

Structure parameters

• Common name: Fumaric acid and 1,2-dimethylimidazole
• Chemical name: Fumaric acid and 1,2-dimethylimidazole
• Formula: C9 H12 N2 O4
• Calculated formula: C9 H12 N2 O4
• SMILES: C(=O)(/C=C/C(=O)O)[O-].c1(C)n(cc[nH+]1)C
• Title of publication: A systematic study of the crystallisation products of a series of dicarboxylic acids with imidazole derivatives
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 898
• a: 7.648 ± 0.0007 Å
• b: 11.673 ± 0.0009 Å
• c: 11.204 ± 0.0011 Å
• α: 90°
• β: 93.547 ± 0.004°
• γ: 90°
• Cell volume: 998.32 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1343
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No