Information card for entry 4131402

Structure parameters

• Formula: C45 H35 B F15 Fe O2
• Calculated formula: C45 H35 B F15 Fe O2
• SMILES: [Fe]12345678([c]9([c]2([c]1([c]4([c]39C)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](OC(=O)c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Single Electron Delivery to Lewis Pairs: An Avenue to Anions by Small Molecule Activation.
• Authors of publication: Liu, Liu Leo; Cao, Levy L.; Shao, Yue; Stephan, Douglas W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 29
• Pages of publication: 10062 - 10071
• a: 10.592 ± 0.002 Å
• b: 13.454 ± 0.003 Å
• c: 14.36 ± 0.003 Å
• α: 83.346 ± 0.006°
• β: 89.68 ± 0.006°
• γ: 81.366 ± 0.006°
• Cell volume: 2009.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No