Information card for entry 2222582

Structure parameters

• Common name: 2-(Methoxycarbonyl)anilinium dihydrogen phosphate
• Chemical name: 2-(Methoxycarbonyl)anilinium dihydrogen phosphate
• Formula: C8 H12 N O6 P
• Calculated formula: C8 H12 N O6 P
• SMILES: [NH3+]c1c(cccc1)C(=O)OC.P(=O)(O)(O)[O-]
• Title of publication: 2-(Methoxycarbonyl)anilinium dihydrogen phosphate
• Authors of publication: Shafiq, Muhammad; Khan, Islam Ullah; Arshad, Muhammad Nadeem; Khan, Muneeb Hayat; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1786
• a: 20.939 ± 0.003 Å
• b: 4.788 ± 0.0005 Å
• c: 22.283 ± 0.004 Å
• α: 90°
• β: 114.97 ± 0.005°
• γ: 90°
• Cell volume: 2025.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes