Information card for entry 2226113

Structure parameters

• Chemical name: 4-methylanilinium dihydrogen phosphite
• Formula: C7 H12 N O3 P
• Calculated formula: C7 H12 N O3 P
• SMILES: P(=O)(O)[O-].[NH3+]c1ccc(cc1)C
• Title of publication: Reinvestigation of 4-methylanilinium dihydrogen phosphite
• Authors of publication: Fejfarová, Karla; Jarošová, Markéta; Halime, Ilhame; Lachkar, Mohammed; El Bali, Brahim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1391
• a: 9.3053 ± 0.0007 Å
• b: 9.4087 ± 0.0007 Å
• c: 11.3432 ± 0.0008 Å
• α: 70.253 ± 0.007°
• β: 76.304 ± 0.006°
• γ: 82.771 ± 0.006°
• Cell volume: 906.99 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes