Information card for entry 4022899

Structure parameters

• Chemical name: 2-(2'-imidazolium)phenyl hydrogen phosphate
• Formula: C9 H9 N2 O4 P
• Calculated formula: C9 H9 N2 O4 P
• SMILES: c1([nH]cc[nH+]1)c1c(cccc1)OP(=O)(O)[O-]
• Title of publication: Intramolecular General Acid Catalysis of the Hydrolysis of 2-(2'-Imidazolium)phenyl Phosphate, and Bond Length-Reactivity Correlations for Reactions of Phosphate Monoester Monoanions
• Authors of publication: Tiago A. S. Brandão; Elisa S. Orth; Willian R. Rocha; Adailton J. Bortoluzzi; Clifford A. Bunton; Faruk Nome
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3800 - 3807
• a: 9.085 ± 0.0009 Å
• b: 9.085 ± 0.0009 Å
• c: 20.973 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1499.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No