Information card for entry 7713493

Structure parameters

• Formula: C122 H144 B2 F2 Mg N4 O2
• Calculated formula: C122 H144 B2 F2 Mg N4 O2
• 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: 11.2816 ± 0.0002 Å
• b: 36.4512 ± 0.0008 Å
• c: 26.0374 ± 0.0005 Å
• α: 90°
• β: 96.278 ± 0.002°
• γ: 90°
• Cell volume: 10643.1 ± 0.4 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1563
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2435
• Weighted residual factors for all reflections included in the refinement: 0.2897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No