Information card for entry 4104600

Structure parameters

• Formula: C30 H50 B2 N2 O2 Si4
• Calculated formula: C30 H50 B2 N2 O2 Si4
• SMILES: [Si](N(B1C(=C1C1B(C=1c1ccc(cc1)OC)N([Si](C)(C)C)[Si](C)(C)C)c1ccc(cc1)OC)[Si](C)(C)C)(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: 9.5049 ± 0.0011 Å
• b: 13.4023 ± 0.0014 Å
• c: 15.0311 ± 0.0018 Å
• α: 81.229 ± 0.005°
• β: 72.047 ± 0.005°
• γ: 79.572 ± 0.005°
• Cell volume: 1781.9 ± 0.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No