Information card for entry 4026096

Structure parameters

• Chemical name: pentathiodiphosphoric acid-P,P-bis(pyridiniumbetain)
• Formula: C10 H10 N2 P2 S5
• Calculated formula: C10 H10 N2 P2 S5
• SMILES: P(SP(=S)([S-])[n+]1ccccc1)(=S)([S-])[n+]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: 9.382 ± 0.0019 Å
• b: 12.916 ± 0.003 Å
• c: 13.29 ± 0.003 Å
• α: 89.09 ± 0.03°
• β: 88.04 ± 0.02°
• γ: 86.02 ± 0.03°
• Cell volume: 1605.5 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1182
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No