Information card for entry 4335405

Structure parameters

• Formula: C18 H40 P4 S2
• Calculated formula: C18 H40 P4 S2
• SMILES: S=[P@@]1(P(C[P@](=S)(P(C1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.S=[P@]1(P(C[P@@](=S)(P(C1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Chalcogenation of the 1,4-C2P4 Ring: Oxidation, Isomerization, Insertion, and Ring Contraction
• Authors of publication: Philip J. W. Elder; Tristram Chivers
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7791 - 7804
• a: 13.365 ± 0.0002 Å
• b: 17.792 ± 0.0003 Å
• c: 20.757 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4935.81 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No