Information card for entry 7216943

Structure parameters

• Formula: C20 H31 F3 O3 P2 S
• Calculated formula: C20 H31 F3 O3 P2 S
• SMILES: [P+]12(CCCCP(CCCC1)CCCC2)Cc1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Bridgehead phosphorus chemistry: in‒out inversion, intrabridgehead P · · · P bonding, and reactivity
• Authors of publication: Alder, Roger W.; Butts, Craig P.; Orpen, A. Guy; Read, David
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 3
• Pages of publication: 288
• a: 12.1709 ± 0.0012 Å
• b: 21.173 ± 0.003 Å
• c: 8.651 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2229.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No