Information card for entry 1550859

Structure parameters

• Formula: C41 H57 B Cl N3
• Calculated formula: C41 H57 B Cl N3
• SMILES: Cl[B](=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)=C1N(CCN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• Title of publication: Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes
• Authors of publication: Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 5095 - 5103
• a: 10.8472 ± 0.001 Å
• b: 11.1775 ± 0.001 Å
• c: 18.8985 ± 0.0016 Å
• α: 79.591 ± 0.004°
• β: 76.738 ± 0.004°
• γ: 71.31 ± 0.004°
• Cell volume: 2098.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0936
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No