Information card for entry 2236090

Structure parameters

• Common name: O,O'-2,2,4-trimethyl-1,3-pentanedithiophosphoric acid
• Chemical name: 4-Isopropyl-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinane 2-sulfide
• Formula: C8 H17 O2 P S2
• Calculated formula: C8 H17 O2 P S2
• SMILES: P1(S)(=S)OCC(C)(C)C(O1)C(C)C
• Title of publication: 4-Isopropyl-5,5-dimethyl-2-sulfanyl-1,3,2-dioxaphosphinane 2-sulfide
• Authors of publication: Srivastava, Sanjay K.; Sharma, Pooja; Gupta, Sushil K.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2667
• a: 8.2831 ± 0.0002 Å
• b: 13.1532 ± 0.0004 Å
• c: 11.5255 ± 0.0003 Å
• α: 90°
• β: 104.128 ± 0.003°
• γ: 90°
• Cell volume: 1217.71 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.054
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes