Information card for entry 7038214

Structure parameters

• Common name: DAC-BCl-N(iPr)2-OTf
• Formula: C32 H44 B Cl3 F3 N3 O5 S
• Calculated formula: C32 H44 B Cl3 F3 N3 O5 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.ClB(C1=[N+](C(=O)C(C(=O)N1c1c(cc(cc1C)C)C)(C)C)c1c(cc(cc1C)C)C)N(C(C)C)C(C)C.ClCCl
• Title of publication: Reduction of a diamidocarbene-supported borenium cation: isolation of a neutral boryl-substituted radical and a carbene-stabilized aminoborylene.
• Authors of publication: Ledet, Anthony D.; Hudnall, Todd W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9820 - 9826
• a: 13.8269 ± 0.0007 Å
• b: 17.9052 ± 0.0009 Å
• c: 15.9013 ± 0.0011 Å
• α: 90°
• β: 107.19 ± 0.008°
• γ: 90°
• Cell volume: 3760.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No