Information card for entry 2242880

Structure parameters

• Common name: 1-Heptafluorotolyl-<i>closo</i>-1,2-dicarbadodecaborane
• Chemical name: 1-(2',3',5',6'-Tetrafluoro-4'-trifluoromethylphenyl)-<i>closo</i>-1,2-dicarbadodecaborane
• Formula: C9 H11 B10 F7
• Calculated formula: C9 H11 B10 F7
• SMILES: [C]1234([CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)c1c(F)c(F)c(c(F)c1F)C(F)(F)F
• Title of publication: Crystal structure of 1-heptafluorotolyl-<i>closo</i>-1,2-dicarbadodecaborane
• Authors of publication: Watson, James D.; Benton, Amanda; Tricas, Hugo; Rosair, Georgina M.; Welch, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• Pages of publication: 512 - 515
• a: 6.7872 ± 0.0002 Å
• b: 11.6926 ± 0.0003 Å
• c: 19.4863 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1546.43 ± 0.07 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes