Information card for entry 7129802

Structure parameters

• Formula: C55 H51 Al B Br2 F20 N3
• Calculated formula: C55 H51 Al B Br2 F20 N3
• SMILES: Br[Al](Br)(=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Synthesis and redox activity of carbene-coordinated group 13 metal radicals
• Authors of publication: Li, Bin; Geoghegan, Blaise; Weinert, Hanns Micha; Wölper, Christoph; Cutsail III, George; Schulz, Stephan
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 17.3212 ± 0.0016 Å
• b: 17.022 ± 0.0016 Å
• c: 19.1672 ± 0.0018 Å
• α: 90°
• β: 101.493 ± 0.003°
• γ: 90°
• Cell volume: 5538 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0546
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No