Information card for entry 2010744

Structure parameters

• Chemical name: Pyridinium-dihydrohenmonothiophosphate
• Formula: C5 H8 N O3 P S
• Calculated formula: C5 H8 N O3 P S
• SMILES: c1cccc[nH+]1.P(=O)([S-])(O)O
• Title of publication: Pyridinium dihydrogenmonothiophosphate
• Authors of publication: Ziemer, Burkhard; Rabis, Annegrit
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: e94 - e94
• a: 6.7837 ± 0.0013 Å
• b: 9.0268 ± 0.0011 Å
• c: 13.237 ± 0.002 Å
• α: 90°
• β: 101.02 ± 0.02°
• γ: 90°
• Cell volume: 795.6 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.037
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes