Information card for entry 2215357

Structure parameters

• Chemical name: Imidazolium 4-nitrophenolate 4-nitrophenol monohydrate
• Formula: C15 H16 N4 O7
• Calculated formula: C15 H16 N4 O7
• SMILES: [nH]1c[nH+]cc1.O=N(=O)c1ccc([O-])cc1.O=N(=O)c1ccc(O)cc1.O
• Title of publication: Imidazolium 4-nitrophenolate 4-nitrophenol monohydrate
• Authors of publication: Rodrigues, V. H.; Costa, M. M. R. R.; de Matos Gomes, E.; Belsley, M. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4031 - o4031
• a: 20.6543 ± 0.0003 Å
• b: 3.7998 ± 0.0001 Å
• c: 21.6509 ± 0.0003 Å
• α: 90°
• β: 100.832 ± 0.001°
• γ: 90°
• Cell volume: 1668.93 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes