Information card for entry 7713492

Structure parameters

• Formula: C48 H63 B Br2 N2
• Calculated formula: C48 H63 B Br2 N2
• Title of publication: One- and two-electron reductions of a bulky BODIPY compound
• Authors of publication: Pascoe, Liam M.; Lim, Li Feng; Kallmeier, Fabian; Cox, Nicholas; Brothers, Penelope Jane; Hicks, Jamie
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.39 ± 0.0003 Å
• b: 14.6043 ± 0.0003 Å
• c: 15.6325 ± 0.0004 Å
• α: 81.88 ± 0.002°
• β: 73.939 ± 0.002°
• γ: 89.774 ± 0.002°
• Cell volume: 2255.08 ± 0.1 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No