Information card for entry 4110030

Structure parameters

• Formula: C54 H76 B2 N4
• Calculated formula: C54 H76 B2 N4
• SMILES: [BH2]([BH2]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=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: 12.8024 ± 0.0017 Å
• b: 14.372 ± 0.002 Å
• c: 14.466 ± 0.002 Å
• α: 90°
• β: 110.296 ± 0.002°
• γ: 90°
• Cell volume: 2496.4 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0971
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No