Information card for entry 4066171

Structure parameters

• Formula: C65.5 H29 B Cl F25 N2
• Calculated formula: C53 H15 B F25 N
• SMILES: Fc1c([B]2([n]3ccccc3)C(=C(C(=C(C(=C2c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
• Title of publication: Divergent Reactivity of Perfluoropentaphenylborole with Alkynes§
• Authors of publication: Fan, Cheng; Piers, Warren E.; Parvez, Masood; McDonald, Robert
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5132
• a: 11.5509 ± 0.0004 Å
• b: 15.3407 ± 0.0006 Å
• c: 17.7067 ± 0.0005 Å
• α: 106.913 ± 0.002°
• β: 94.648 ± 0.002°
• γ: 98.032 ± 0.002°
• Cell volume: 2947.83 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1176
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2298
• Weighted residual factors for all reflections included in the refinement: 0.2477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No