Information card for entry 1549810

Structure parameters

• Formula: C71 H40 B2 Cl2 F30 Fe O2
• Calculated formula: C71 H40 B2 Cl2 F30 Fe 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.ClCCl.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: 12.6071 ± 0.0003 Å
• b: 13.6253 ± 0.0004 Å
• c: 20.3659 ± 0.0006 Å
• α: 90°
• β: 100.362 ± 0.002°
• γ: 90°
• Cell volume: 3441.31 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No