Information card for entry 2006108

Structure parameters

• Chemical name: trans-3,5-Dioxo-3,5-diphenyl-4-oxa-1,3,5-thia-diphosphorinane
• Formula: C14 H14 O3 P2 S
• Calculated formula: C14 H14 O3 P2 S
• SMILES: S1CP(=O)(OP(=O)(C1)c1ccccc1)c1ccccc1
• Title of publication: <i>trans</i>-3,5-Diphenyl-1,4,2,6-oxathiadiphosphorinane-3,5-dione
• Authors of publication: Jones, Peter G.; Weinkauf, Andreas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 615 - 616
• a: 9.142 ± 0.004 Å
• b: 9.687 ± 0.004 Å
• c: 10.449 ± 0.005 Å
• α: 113.07 ± 0.03°
• β: 94.14 ± 0.03°
• γ: 115.15 ± 0.03°
• Cell volume: 738.3 ± 0.7 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.0776
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No