Information card for entry 7225036

Structure parameters

• Chemical name: (pentafluorophenyl){3,5-bis(trifluoromethyl)phenyl}(pentachlorophenyl)borane
• Formula: C20 H3 B Cl5 F11
• Calculated formula: C20 H3 B Cl5 F11
• SMILES: Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)B(c1c(F)c(F)c(F)c(F)c1F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: H2activation using the first 1 : 1 : 1 hetero-tri(aryl)borane
• Authors of publication: Blagg, Robin J.; Wildgoose, Gregory G.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 48
• Pages of publication: 42421
• a: 8.9724 ± 0.0011 Å
• b: 15.5705 ± 0.0016 Å
• c: 17.2632 ± 0.0017 Å
• α: 86.822 ± 0.008°
• β: 86.077 ± 0.009°
• γ: 74.23 ± 0.01°
• Cell volume: 2313.8 ± 0.4 ų
• Cell temperature: 140 ± 0.3 K
• Ambient diffraction temperature: 140 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3359
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No