Information card for entry 7021654

Structure parameters

• Formula: C17 H40 B F3 O3 P2 S
• Calculated formula: C17 H40 B F3 O3 P2 S
• SMILES: C(C)(C)(C)[PH](C(C)(C)C)[BH2][PH+](C(C)(C)C)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Bis(phosphine)boronium salts. Synthesis, structures and coordination chemistry.
• Authors of publication: Shuttleworth, Timothy A.; Huertos, Miguel A.; Pernik, Indrek; Young, Rowan D.; Weller, Andrew S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 12917 - 12925
• a: 8.8474 ± 0.0001 Å
• b: 11.1909 ± 0.0002 Å
• c: 25.1074 ± 0.0004 Å
• α: 90°
• β: 92.659 ± 0.001°
• γ: 90°
• Cell volume: 2483.22 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No