Information card for entry 4105061

Structure parameters

• Formula: C21 H47 B2 F3 O3 P2 S
• Calculated formula: C21 H47 B2 F3 O3 P2 S
• SMILES: [B]1(CC(C)C)(OS(=O)(=O)C(F)(F)F)[P]([BH](C(C)(C)C)[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Ionic-Type Reactivity of 1,3-Dibora-2,4-diphosphoniocyclobutane-1,3-diyls: Regio- and Stereoselective Addition of Hydracids
• Authors of publication: Gad Fuks; Nathalie Saffon; Laurent Maron; Guy Bertrand; Didier Bourissou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13681 - 13689
• a: 11.5692 ± 0.0007 Å
• b: 16.1596 ± 0.001 Å
• c: 15.8662 ± 0.001 Å
• α: 90°
• β: 108.836 ± 0.001°
• γ: 90°
• Cell volume: 2807.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No