Information card for entry 7001971

Structure parameters

• Formula: C33 H30 B F15 N2 O
• Calculated formula: C33 H30 B F15 N2 O
• SMILES: [B](OCCCCC1=[N+](CCN1C(C)(C)C)C(C)(C)C)(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
• 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: 10.1667 ± 0.0001 Å
• b: 20.9206 ± 0.0003 Å
• c: 15.2247 ± 0.0002 Å
• α: 90°
• β: 97.374 ± 0.001°
• γ: 90°
• Cell volume: 3211.41 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No