Information card for entry 1572733

Structure parameters

• Formula: C62 H64 B4 N4 Se
• Calculated formula: C62 H64 B4 N4 Se
• SMILES: [Se](=C1B(N(N(B1c1c(C)cc(cc1C)C)c1ccccc1)c1ccccc1)c1c(C)cc(cc1C)C)=C1B(N(N(B1c1c(cc(cc1C)C)C)c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C
• Title of publication: Fully conjugated tetraborylethylene: selenium mediated C-C double bond formation from diborylcarbenoid.
• Authors of publication: Shibutani, Yuki; Kusumoto, Shuhei; Nozaki, Kyoko
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 43
• Pages of publication: 17912 - 17917
• a: 23.3386 ± 0.0007 Å
• b: 22.7872 ± 0.0006 Å
• c: 12.1836 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6479.5 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No