Information card for entry 4029783

Structure parameters

• Formula: C25 H33 B F3 N
• Calculated formula: C25 H33 B F3 N
• SMILES: C1(C(CC(C)(C)N1c1c(cccc1C(C)C)C(C)C)(c1ccccc1)C)=[B](F)(F)F
• Title of publication: CAAC Boranes. Synthesis and characterization of cyclic (alkyl) (amino) carbene borane complexes from BF₃ and BH₃.
• Authors of publication: Monot, Julien; Fensterbank, Louis; Malacria, Max; Lacôte, Emmanuel; Geib, Steven J.; Curran, Dennis P.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2010
• Journal volume: 6
• Pages of publication: 709 - 712
• a: 8.3106 ± 0.0011 Å
• b: 16.12 ± 0.002 Å
• c: 16.9678 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2273.1 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections: 0.1161
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No