Information card for entry 1572770

Structure parameters

• Formula: C36 H48 B Cl7 N2
• Calculated formula: C36 H48 B Cl7 N2
• SMILES: [Cl-].ClCCl.ClCCl.ClCCl.N1(C(N(C=C1)c1c(C)cc(cc1C)C)=[B]123[C]4(=[C]1([C]2(=[C]3(C)C(=C4C)C)C)C)C)c1c(cc(cc1C)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: 11.7206 ± 0.0008 Å
• b: 12.0045 ± 0.0008 Å
• c: 15.0853 ± 0.001 Å
• α: 108.946 ± 0.003°
• β: 93.723 ± 0.002°
• γ: 95.092 ± 0.003°
• Cell volume: 1989.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No