Information card for entry 4307217

Structure parameters

• Formula: C10 H20 B10 F3 N O3 S
• Calculated formula: C10 H20 B10 F3 N O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[n+]1(c(C[C]2345[CH]678[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)cccc1)C
• Title of publication: Microwave-Assisted Synthesis of Tricarbonyl Rhenacarboranes: Steric and Electronic Effects on the 1,2 →1,7 Carborane Cage Isomerization
• Authors of publication: Andrea F. Armstrong; John F. Valliant
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2148 - 2158
• a: 6.8158 ± 0.0006 Å
• b: 10.9599 ± 0.0009 Å
• c: 12.8039 ± 0.001 Å
• α: 90°
• β: 95.531 ± 0.005°
• γ: 90°
• Cell volume: 952 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No