Information card for entry 1572768

Structure parameters

• Formula: C36 H55 B Br Cl2 N
• Calculated formula: C36 H55 B Br Cl2 N
• SMILES: Br[BH](C1=[N+](C(C)(C)CC21CCCCC2)c1c(C(C)C)cccc1C(C)C)Cc1c(C)c(c(C)c(C)c1C)C.ClCCl
• Title of publication: Arene extrusion as an approach to reductive elimination at boron: implication of carbene-ligated haloborylene as a transient reactive intermediate.
• Authors of publication: Zhang, Chonghe; Gilliard, Jr, Robert J; Cummins, Christopher C.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 43
• Pages of publication: 17873 - 17880
• a: 14.0779 ± 0.0006 Å
• b: 12.7663 ± 0.0006 Å
• c: 20.0966 ± 0.001 Å
• α: 90°
• β: 91.539 ± 0.002°
• γ: 90°
• Cell volume: 3610.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No