Information card for entry 1572771

Structure parameters

• Formula: C23 H35 B Cl N
• Calculated formula: C23 H35 B Cl N
• SMILES: Cl[B@H]1C[C@H](C)c2c([N+]3=C1C1(CC3(C)C)CCCCC1)c(C(C)C)ccc2.Cl[B@@H]1C[C@@H](C)c2c([N+]3=C1C1(CC3(C)C)CCCCC1)c(C(C)C)ccc2
• 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: 12.0999 ± 0.001 Å
• b: 13.3302 ± 0.001 Å
• c: 25.993 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4192.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No