Information card for entry 7117740

Structure parameters

• Formula: C27 H21 B11 Cl10 F4 O3 S
• Calculated formula: C21 H16 B11 Cl10 F3 O3 S
• SMILES: O(S(=O)(=O)C(F)(F)F)[B]1234[B]567([B]89%10([CH]%11%12%13[B]%1458(Cl)[B]58%11(Cl)[B]%11%15%12(Cl)[B]%129%13(Cl)[B]3%15([B]28%11([B]16%145Cl)Cl)(Cl)[B]47%10%12Cl)Cl)Cl.[C+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Triflyloxy-substituted carboranes as useful weakly coordinating anions
• Authors of publication: Loren P. Press; Billy J. McCulloch; Weixing Gu; Chun-Hsing Chen; Bruce M. Foxman; Oleg V. Ozerov
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14034
• a: 12.5691 ± 0.0017 Å
• b: 22.529 ± 0.003 Å
• c: 27.755 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7859.4 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No