Information card for entry 4119278

Structure parameters

• Formula: C21 H50 B3 N7 Si2
• Calculated formula: C21 H50 B3 N7 Si2
• SMILES: C1(N(C=CN1C)C)=[B]1(C(=C1B(N(C)C)N(C)C)B(N(C)C)N(C)C)N([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Electronic and Structural Effects of Stepwise Borylation and Quaternization on Borirene Aromaticity
• Authors of publication: Holger Braunschweig; Alexander Damme; Rian D. Dewhurst; Sundargopal Ghosh; Thomas Kramer; Bernd Pfaffinger; Krzysztof Radacki; Alfredo Vargas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1903 - 1911
• a: 16.0641 ± 0.0012 Å
• b: 11.2963 ± 0.0009 Å
• c: 16.6406 ± 0.0014 Å
• α: 90°
• β: 90.811 ± 0.003°
• γ: 90°
• Cell volume: 3019.4 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No