Information card for entry 4077843

Structure parameters

• Formula: C36 H40 B10 F12
• Calculated formula: C36 H40 B10 F12
• 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: 14.5973 ± 0.0013 Å
• b: 16.0164 ± 0.0014 Å
• c: 18.3603 ± 0.0016 Å
• α: 70.015 ± 0.004°
• β: 79.973 ± 0.004°
• γ: 89.535 ± 0.004°
• Cell volume: 3966.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2115
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No