Information card for entry 2224271

Structure parameters

• Chemical name: 2-Phenylimidazolium nitrate monohydrate
• Formula: C9 H11 N3 O4
• Calculated formula: C9 H11 N3 O4
• SMILES: c1c[nH]c(c2ccccc2)[nH+]1.N(=O)(=O)[O-].O
• Title of publication: 2-Phenylimidazolium nitrate monohydrate
• Authors of publication: Xia, Dao-Cheng; Li, Wan-Cheng; Han, Shuang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3283
• a: 8.026 ± 0.004 Å
• b: 14.951 ± 0.007 Å
• c: 8.895 ± 0.005 Å
• α: 90°
• β: 101.096 ± 0.005°
• γ: 90°
• Cell volume: 1047.4 ± 0.9 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: 0.071
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes