Information card for entry 7204944

Structure parameters

• Formula: C12 H17 O2 P Se2
• Calculated formula: C12 H17 O2 P Se2
• SMILES: [Se]=P1(c2ccccc2)O[C@@H](C)C[Se]C[C@@H](O1)C.[Se]=P1(c2ccccc2)O[C@H](C)C[Se]C[C@H](O1)C
• Title of publication: Conformations of 1,3,6,2-dioxaselenaphosphocanes
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 12
• Pages of publication: 2374
• a: 9.27 ± 0.002 Å
• b: 16.083 ± 0.003 Å
• c: 19.858 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2960.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1179
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No