Information card for entry 4107571

Structure parameters

• Formula: C42 H50 B2 N4
• Calculated formula: C42 H50 B2 N4
• SMILES: [BH](=[BH]=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C
• Title of publication: Planar, Twisted, and Trans-Bent: Conformational Flexibility of Neutral Diborenes
• Authors of publication: Yuzhong Wang; Brandon Quillian; Pingrong Wei; Yaoming Xie; Chaitanya S. Wannere; 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: 2008
• Journal volume: 130
• Pages of publication: 3298 - 3299
• a: 12.6342 ± 0.001 Å
• b: 11.5762 ± 0.0009 Å
• c: 14.1871 ± 0.0011 Å
• α: 90°
• β: 113.475 ± 0.001°
• γ: 90°
• Cell volume: 1903.2 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No