Information card for entry 1572735

Structure parameters

• Formula: C62 H64 B4 N4 Se4.85
• Calculated formula: C62 H64 B4 N4 Se4.8501
• 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
• a: 14.4403 ± 0.0004 Å
• b: 25.7841 ± 0.0009 Å
• c: 32.0022 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11915.4 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No