Information card for entry 4110029

Structure parameters

• Formula: C27 H36 B Br3 N2
• Calculated formula: C27 H36 B Br3 N2
• SMILES: [B](Br)(Br)(Br)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: A Stable Neutral Diborene Containing a BB Double Bond
• Authors of publication: Yuzhong Wang; Brandon Quillian; Pingrong Wei; Chaitanya S. Wannere; Yaoming Xie; R. Bruce King; Henry F. Schaefer; Paul V. R. Schleyer; Gregory H. Robinson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12412 - 12413
• a: 10.1936 ± 0.0005 Å
• b: 19.8023 ± 0.0009 Å
• c: 14.7695 ± 0.0007 Å
• α: 90°
• β: 100.61 ± 0.001°
• γ: 90°
• Cell volume: 2930.4 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No