Information card for entry 7713490

Structure parameters

• Formula: C90 H112 B2 F2 N4
• Calculated formula: C90 H112 B2 F2 N4
• 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: 10.86146 ± 0.00009 Å
• b: 35.6092 ± 0.0003 Å
• c: 21.07021 ± 0.00016 Å
• α: 90°
• β: 99.2415 ± 0.0007°
• γ: 90°
• Cell volume: 8043.5 ± 0.11 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.15 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: 0.0709
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No