Information card for entry 4338288

Structure parameters

• Formula: C10 H14 B10 F6 O3 S
• Calculated formula: C10 H14 B10 F6 O3 S
• SMILES: [C]1234([CH]567[BH]891[B]1%102([BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)OS(=O)(=O)C(F)(F)F)c1ccc(cc1)C(F)(F)F
• Title of publication: Synthesis, Structural Characterization, and Reactivity Studies of 5-CF3SO3-B10H13.
• Authors of publication: Berkeley, Emily R.; Ewing, William C.; Carroll, Patrick J.; Sneddon, Larry G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 5348 - 5358
• a: 20.455 ± 0.002 Å
• b: 8.4276 ± 0.0009 Å
• c: 11.1528 ± 0.0013 Å
• α: 90°
• β: 102.767 ± 0.006°
• γ: 90°
• Cell volume: 1875.1 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No