Information card for entry 2225349

Structure parameters

• Chemical name: 2-Phenylimidazole dihydrogen phosphate phosphoric acid
• Formula: C9 H14 N2 O8 P2
• Calculated formula: C9 H14 N2 O8 P2
• SMILES: P(=O)(O)(O)O.P(=O)(O)([O-])O.[nH]1cc[nH+]c1c1ccccc1
• Title of publication: 2-Phenylimidazole dihydrogen phosphate phosphoric acid
• Authors of publication: Xia, Dao-Cheng; Yao, Ji-Huan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o609
• a: 17.1875 ± 0.0012 Å
• b: 4.722 ± 0.0003 Å
• c: 17.7585 ± 0.0014 Å
• α: 90°
• β: 99.767 ± 0.007°
• γ: 90°
• Cell volume: 1420.38 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes