Information card for entry 4077842

Structure parameters

• Formula: C21 H15 B10 Co F14
• Calculated formula: C21 H15 B10 Co F14
• SMILES: [Co]123456789([C]%10%11([BH]%12%131[BH]1%14%15%11[BH]%112%10[BH]2%104[BH]41%11[BH]1%11%15[BH]%15%13%14[BH]%133%12[BH]352[C]1%15%13([BH]%104%113)c1c(F)c(F)c(c(F)c1F)C(F)(F)F)c1c(F)c(F)c(c(F)c1F)C(F)(F)F)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Facile Isomerization and Unprecedented Decarbonation of Metallacarboranes with Fluorinated Aryl Substituents
• Authors of publication: Ward, Jas S.; Tricas, Hugo; Scott, Greig; Ellis, David; Rosair, Georgina M.; Welch, Alan J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2523
• a: 24.237 ± 0.003 Å
• b: 12.4207 ± 0.0017 Å
• c: 9.0234 ± 0.0012 Å
• α: 90°
• β: 105.478 ± 0.007°
• γ: 90°
• Cell volume: 2617.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No