Information card for entry 4026097

Structure parameters

• Chemical name: Pyridinium dihydrogenmonothiophosphate
• Formula: C5 H8 N O3 P S
• Calculated formula: C5 H8 N O3 P S
• SMILES: P([O-])(=S)(O)O.[nH+]1ccccc1
• Title of publication: Thionations Using a P4S10-Pyridine Complex in Solvents Such as Acetonitrile and Dimethyl Sulfone
• Authors of publication: Jan Bergman; Birgitta Pettersson; Vedran Hasimbegovic; Per H. Svensson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1546 - 1553
• a: 7.9234 ± 0.0004 Å
• b: 11.0214 ± 0.0005 Å
• c: 9.0941 ± 0.0003 Å
• α: 90°
• β: 95.514 ± 0.002°
• γ: 90°
• Cell volume: 790.49 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0612
• 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: No