Information card for entry 2231013

Structure parameters

• Chemical name: 2-Phenylimidazolium hemi(benzene-1,3-dicarboxylate) monohydrate
• Formula: C26 H26 N4 O6
• Calculated formula: C26 H26 N4 O6
• SMILES: c1(c2ccccc2)[nH]cc[nH+]1.c1cc(cc(c1)C(=O)[O-])C(=O)[O-].O.c1(c2ccccc2)[nH]cc[nH+]1.O
• Title of publication: 2-Phenylimidazolium hemi(benzene-1,3-dicarboxylate) monohydrate
• Authors of publication: Zhang, Wen-Yu; Zhu, Zhi-Hua; Du, Jian-Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2047
• a: 17.092 ± 0.005 Å
• b: 7.152 ± 0.004 Å
• c: 20.322 ± 0.005 Å
• α: 90°
• β: 108.449 ± 0.003°
• γ: 90°
• Cell volume: 2356.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes