Information card for entry 4338289

Structure parameters

• Formula: C H20.33333 B10 F3 N2 O4.66667 S
• Calculated formula: C H20.3333 B10 F3 N2 O4.66667 S
• SMILES: [B]123([BH]456[BH]781[BH]192[BH]234[BH]349[BH]981[BH]157[BH]623[BH]491)OS(=O)(=O)C(F)(F)F.[NH4+].[NH4+].O.O
• 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: 30.8501 ± 0.001 Å
• b: 9.0825 ± 0.0003 Å
• c: 35.4674 ± 0.0011 Å
• α: 90°
• β: 105.777 ± 0.002°
• γ: 90°
• Cell volume: 9563.4 ± 0.5 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No