Information card for entry 1549806

Structure parameters

• Formula: C90 H68 B2 F30 Fe2 O2
• Calculated formula: C90 H68 B2 F30 Fe2 O2
• SMILES: [Fe]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.[Fe]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B](Oc1c2ccccc2c(O[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccccc12)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: The special role of B(C₆F₅)₃ in the single electron reduction of quinones by radicals.
• Authors of publication: Tao, Xin; Daniliuc, Constantin G.; Knitsch, Robert; Hansen, Michael Ryan; Eckert, Hellmut; Lübbesmeyer, Maximilian; Studer, Armido; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 41
• Pages of publication: 8011 - 8018
• a: 14.0463 ± 0.0002 Å
• b: 17.6303 ± 0.0003 Å
• c: 16.8395 ± 0.0003 Å
• α: 90°
• β: 100.648 ± 0.001°
• γ: 90°
• Cell volume: 4098.34 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1167
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No