Information card for entry 4338285

Structure parameters

• Formula: C H13 B10 F3 O3 S
• Calculated formula: C H13 B10 F3 O3 S
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%119[BH]978[BH]76([B]35([BH]34%10[BH]12([H]%11)[H]3)(OS(=O)(=O)C(F)(F)F)[H]7)[H]9
• 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: 26.5714 ± 0.0013 Å
• b: 10.1418 ± 0.0004 Å
• c: 30.0836 ± 0.0013 Å
• α: 90°
• β: 107.24 ± 0.002°
• γ: 90°
• Cell volume: 7742.8 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No