Information card for entry 7160235

Structure parameters

• Formula: C62 H70 B2 N4 O2
• Calculated formula: C62 H70 B2 N4 O2
• Title of publication: Transformation of CO₂ and isocyanates mediated by <i>N</i>-borane-substituted cyclic phosphine imides (BCPIs) <i>via</i> λ⁵-oxazaphosphetanes.
• Authors of publication: Nagai, Shun; Ogoshi, Sensuke; Hoshimoto, Yoichi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• a: 12.7952 ± 0.0003 Å
• b: 19.5207 ± 0.0004 Å
• c: 20.9941 ± 0.0004 Å
• α: 90°
• β: 95.16 ± 0.002°
• γ: 90°
• Cell volume: 5222.47 ± 0.19 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 5
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2191
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No