Information card for entry 2201551

Structure parameters

• Chemical name: [Hydroxy(4-pyridyl)methyl]phosphonic acid monohydrate
• Formula: C6 H10 N O5 P
• Calculated formula: C6 H10 N O5 P
• SMILES: P(=O)([O-])(O)C(O)c1cc[nH+]cc1.O
• Title of publication: [Hydroxy(4-pyridyl)methyl]phosphonic acid monohydrate
• Authors of publication: Yi, Xiao-Yi; Li, Yi-Zhi; Zheng, Li-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o820 - o821
• a: 6.486 ± 0.001 Å
• b: 15.464 ± 0.003 Å
• c: 8.457 ± 0.002 Å
• α: 90°
• β: 103.91 ± 0.01°
• γ: 90°
• Cell volume: 823.4 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes