Information card for entry 2239323

Structure parameters

• Common name: Phosphocholine
• Chemical name: 2-(Trimethylazaniumyl)ethyl hydrogen phosphate monohydrate
• Formula: C5 H16 N O5 P
• Calculated formula: C5 H16 N O5 P
• SMILES: P(=O)(OCC[N+](C)(C)C)(O)[O-].O
• Title of publication: 2-(Trimethylazaniumyl)ethyl hydrogen phosphate (phosphocholine) monohydrate
• Authors of publication: Nikawa, Yohsuke; Fujita, Kyoko; Noguchi, Keiichi; Ohno, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o549
• a: 10.4304 ± 0.0002 Å
• b: 6.8873 ± 0.0001 Å
• c: 13.4992 ± 0.0003 Å
• α: 90°
• β: 105.8 ± 0.001°
• γ: 90°
• Cell volume: 933.11 ± 0.03 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes