Information card for entry 1549813

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]5([c]6([c]7([c]81C)C)C)C)C.[Fe]12345678([c]9([c]1(C)[c]7([c]8([c]29C)C)C)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B](Oc1c2ccccc2c2ccccc2c1O[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)(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: 26.8002 ± 0.0008 Å
• b: 12.9058 ± 0.0004 Å
• c: 27.8292 ± 0.0008 Å
• α: 90°
• β: 116.473 ± 0.002°
• γ: 90°
• Cell volume: 8616.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1055
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No