Information card for entry 1568866

Structure parameters

• Common name: Trimethylphosphine oxide dihydrate
• Chemical name: (Dimethylphosphoryl)methane dihydrate
• Formula: C3 H13 O3 P
• Calculated formula: C3 H13 O3 P
• SMILES: P(=O)(C)(C)C.O.O
• Title of publication: Trimethylphosphine oxide dihydrate
• Authors of publication: Urlep, Matic; Cerkovnik, Janez; Lozinšek, Matic
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 4
• Pages of publication: x230314
• a: 9.33514 ± 0.00008 Å
• b: 11.39118 ± 0.00009 Å
• c: 13.23961 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1407.88 ± 0.02 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No