Information card for entry 2205504

Structure parameters

• Chemical name: benzyltrimethylammonium dihydrogen orthophosphate monohydrate.
• Formula: C10 H20 N O5 P
• Calculated formula: C10 H20 N O5 P
• SMILES: P(=O)([O-])(O)O.O.[N+](Cc1ccccc1)(C)(C)C
• Title of publication: Benzyltrimethylammonium dihydrogen orthophosphate monohydrate
• Authors of publication: A. Criado; María Jesús Diánez; María Dolores Estrada; Simeón Pérez-Garrido; I. M. L. Fernandes; M. Belsley; E. de Matos Gomes
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1127 - o1129
• a: 8.295 ± 0.002 Å
• b: 13.178 ± 0.007 Å
• c: 24.714 ± 0.004 Å
• α: 90°
• β: 95.412 ± 0.001°
• γ: 90°
• Cell volume: 2689.5 ± 1.6 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: 0.0753
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections: 1.019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes