Information card for entry 7001969

Structure parameters

• Formula: C31.5 H26 B F15 N2
• Calculated formula: C29 H20 B F15 N2
• SMILES: n1(c[n+](cc1[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C(C)(C)C)C(C)(C)C
• Title of publication: Dehydrogenation reactivity of a frustrated carbene‒borane Lewis pair
• Authors of publication: Holschumacher, Dirk; Taouss, Christina; Bannenberg, Thomas; Hrib, Cristian G.; Daniliuc, Constantin G.; Jones, Peter G.; Tamm, M.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 6927
• a: 23.49 ± 0.003 Å
• b: 15.6557 ± 0.001 Å
• c: 19.933 ± 0.005 Å
• α: 90°
• β: 115.478 ± 0.009°
• γ: 90°
• Cell volume: 6618 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No