Information card for entry 4131399

Structure parameters

• Formula: C62 H35 Al2 F30 Fe S
• Calculated formula: C62 H35 Al2 F30 Fe S
• SMILES: [Fe]12345678([c]9([c]3([c]5([c]1([c]29C)C)C)C)C)[c]1([c]4([c]8([c]7([c]61C)C)C)C)C.[S]([Al](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)([Al](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)c1ccccc1
• 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: 16.151 ± 0.005 Å
• b: 19.225 ± 0.005 Å
• c: 19.283 ± 0.005 Å
• α: 90°
• β: 93.851 ± 0.009°
• γ: 90°
• Cell volume: 5974 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1426
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No