Information card for entry 1569553

Structure parameters

• Formula: C39 H58 B N
• Calculated formula: C39 H58 B N
• SMILES: [B]1(C(=C(C(=C1CC)CC)CC)CC)(c1c(cccc1)C)=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Boroles from alumoles: accessing boroles with alkyl-substituted backbones <i>via</i> transtrielation.
• Authors of publication: Bohlen, Josina L.; Endres, Lukas; Drescher, Regina; Radacki, Krzysztof; Dietz, Maximilian; Krummenacher, Ivo; Braunschweig, Holger
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 9010 - 9015
• a: 17.166 ± 0.0002 Å
• b: 10.5271 ± 0.0001 Å
• c: 18.3364 ± 0.0002 Å
• α: 90°
• β: 96.403 ± 0.001°
• γ: 90°
• Cell volume: 3292.87 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No