Information card for entry 2235436

Structure parameters

• Chemical name: Diimidazolium phthalate monohydrate
• Formula: C14 H16 N4 O5
• Calculated formula: C14 H16 N4 O5
• SMILES: O=C([O-])c1c(cccc1)C(=O)[O-].[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.O
• Title of publication: Diimidazolium phthalate monohydrate
• Authors of publication: Yu, Chua-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2295
• a: 9.125 ± 0.0018 Å
• b: 12.979 ± 0.003 Å
• c: 13.549 ± 0.003 Å
• α: 90°
• β: 103.85 ± 0.03°
• γ: 90°
• Cell volume: 1558 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes