Information card for entry 4065456

Structure parameters

• Formula: C36 H21 B F15 N
• Calculated formula: C36 H21 B F15 N
• SMILES: C(=C(C1=C(CC=C1)C(C)=[N+](C)C)\c1ccc(cc1)C)\[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
• 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: 11.4738 ± 0.0004 Å
• b: 15.1982 ± 0.0006 Å
• c: 19.6143 ± 0.0005 Å
• α: 90°
• β: 106.833 ± 0.002°
• γ: 90°
• Cell volume: 3273.81 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No