Information card for entry 2234475

Structure parameters

• Chemical name: 2-Phenyl-1<i>H</i>-imidazol-3-ium 3-carboxyprop-2-enoate‒fumaric acid (2/1)
• Formula: C30 H28 N4 O12
• Calculated formula: C30 H28 N4 O12
• SMILES: c1c[nH+]c(c2ccccc2)[nH]1.O=C([O-])/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.c1c[nH+]c(c2ccccc2)[nH]1.[O-]C(=O)/C=C/C(=O)O
• Title of publication: 2-Phenyl-1<i>H</i>-imidazol-3-ium hydrogen fumarate‒fumaric acid (2/1)
• Authors of publication: Guo, Hong; Zhang, Xin; Li, Jian-Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1021
• a: 9.572 ± 0.003 Å
• b: 19.276 ± 0.004 Å
• c: 8.289 ± 0.005 Å
• α: 90°
• β: 106.48 ± 0.003°
• γ: 90°
• Cell volume: 1466.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes