Information card for entry 4338287

Structure parameters

• Formula: C5 H23 B10 F3 O3 S3
• Calculated formula: C5 H23 B10 F3 O3 S3
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%119[BH]78([BH]6([B]635([BH]4%10([BH]12[S](C)C)[H]6)OS(=O)(=O)C(F)(F)F)[S](C)C)[H]%11
• 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: 10.432 ± 0.0006 Å
• b: 33.6664 ± 0.0018 Å
• c: 11.2227 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3941.5 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No