Information card for entry 4104601

Structure parameters

• Formula: C28 H58 B2 N2 Si6
• Calculated formula: C28 H58 B2 N2 Si6
• SMILES: C[Si](C)(C)C1B(C=1c1ccc(C2B(N([Si](C)(C)C)[Si](C)(C)C)C=2[Si](C)(C)C)cc1)N([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Borylene-Based Direct Functionalization of Organic Substrates: Synthesis, Characterization, and Photophysical Properties of Novel π-Conjugated Borirenes
• Authors of publication: Holger Braunschweig; Thomas Herbst; Daniela Rais; Sundargopal Ghosh; Thomas Kupfer; Krzysztof Radacki; Andrew G. Crawford; Richard M. Ward; Todd B. Marder; Israel Fernández; Gernot Frenking
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8989 - 8999
• a: 6.6063 ± 0.0009 Å
• b: 10.7222 ± 0.0014 Å
• c: 14.846 ± 0.002 Å
• α: 68.987 ± 0.007°
• β: 82.634 ± 0.007°
• γ: 77.599 ± 0.007°
• Cell volume: 957.3 ± 0.2 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No