Information card for entry 1572769

Structure parameters

• Formula: C35 H53 B Br N
• Calculated formula: C35 H53 B Br N
• SMILES: [Br-].[N+]1(c2c(cccc2C(C)C)C(C)C)=C(C2(CCCCC2)CC1(C)C)[B]123[C]4([C@@]1(C(=C(C)[C@]2(C)[C]3=4C)C)C)C
• 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: 10.81 ± 0.011 Å
• b: 12.282 ± 0.008 Å
• c: 23.47 ± 0.03 Å
• α: 90°
• β: 93.75 ± 0.05°
• γ: 90°
• Cell volume: 3109 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0345
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No