Information card for entry 2208320

Structure parameters

• Chemical name: [1-Hydroxy-1-phosphono-2-(trimethylphosphonium-1-yl)ethyl]phosphonate monohydrate
• Formula: C5 H17 O8 P3
• Calculated formula: C5 H17 O8 P3
• SMILES: C(C[P+](C)(C)C)(O)(P(=O)(O)[O-])P(=O)(O)O.O
• Title of publication: [1-Hydroxy-1-phosphono-2-(trimethylphosphonium-1-yl)ethyl]phosphonate monohydrate
• Authors of publication: Rong Cao; Michael P. Hudock; Yonghui Zhang; Wilson, Scott R.; Eric Oldfield
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1055 - o1057
• a: 7.165 ± 0.002 Å
• b: 10.545 ± 0.004 Å
• c: 16.613 ± 0.006 Å
• α: 90°
• β: 98.475 ± 0.005°
• γ: 90°
• Cell volume: 1241.5 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes