Information card for entry 1550860

Structure parameters

• Formula: C20 H31 B Cl3 N
• Calculated formula: C20 H31 B Cl3 N
• SMILES: Cl[B](=C1N(C(CC1(C)C)(C)C)c1c(C(C)C)cccc1C(C)C)(Cl)Cl
• 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: 16.2908 ± 0.0006 Å
• b: 8.818 ± 0.0002 Å
• c: 16.4186 ± 0.0006 Å
• α: 90°
• β: 118.727 ± 0.001°
• γ: 90°
• Cell volume: 2068.28 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No