Information card for entry 2232579

Structure parameters

• Chemical name: 2-Phenylimidazolium hemi(benzene-1,4-dicarboxylate) trihydrate
• Formula: C26 H34 N4 O10
• Calculated formula: C26 H34 N4 O10
• SMILES: c1c[nH]c(c2ccccc2)[nH+]1.[O-]C(=O)c1ccc(C(=O)[O-])cc1.O.O.O.c1c[nH]c(c2ccccc2)[nH+]1.O.O.O
• Title of publication: 2-Phenylimidazolium hemi(benzene-1,4-dicarboxylate) trihydrate
• Authors of publication: Li, Heng-Da
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3156
• a: 7.208 ± 0.001 Å
• b: 9.164 ± 0.002 Å
• c: 11.368 ± 0.002 Å
• α: 78.506 ± 0.001°
• β: 75.478 ± 0.005°
• γ: 86.774 ± 0.005°
• Cell volume: 712.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes