Information card for entry 4065457

Structure parameters

• Formula: C31 H24 B F10 N
• Calculated formula: C31 H24 B F10 N
• SMILES: [N+](=C(C1=C[C@H]2[B](C(=C([C@H]2C1)c1ccc(cc1)C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C)(C)C.[N+](=C(C1=C[C@@H]2[B](C(=C([C@@H]2C1)c1ccc(cc1)C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C)(C)C
• Title of publication: 6-Dimethylaminopentafulvene as a Lewis Base Component in Frustrated Lewis Pairs: Reversible Carbon‒Carbon Coupling in FLP Chemistry
• Authors of publication: Xu, Bao-Hua; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 19
• Pages of publication: 5080
• a: 9.8241 ± 0.0003 Å
• b: 16.4014 ± 0.0006 Å
• c: 17.5621 ± 0.0005 Å
• α: 90°
• β: 103.667 ± 0.002°
• γ: 90°
• Cell volume: 2749.64 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No