Information card for entry 2013385

Structure parameters

• Chemical name: 2-(Hydroxymethyl)pyridinium dihydrogenphosphate
• Formula: C6 H10 N O5 P
• Calculated formula: C6 H10 N O5 P
• SMILES: P(=O)([O-])(O)O.OCc1[nH+]cccc1
• Title of publication: 2-(Hydroxymethyl)pyridinium dihydrogenphosphate
• Authors of publication: Demir, Selcuk; Yilmaz, Veysel T.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o378 - o380
• a: 7.8826 ± 0.0004 Å
• b: 8.0041 ± 0.0004 Å
• c: 8.2092 ± 0.0005 Å
• α: 65.505 ± 0.0001°
• β: 69.566 ± 0.0001°
• γ: 69.037 ± 0.0001°
• Cell volume: 427.67 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes