Information card for entry 4119833

Structure parameters

• Formula: C69 H80 Co2 F24 N8 O8 P4
• Calculated formula: C63 H68 Co2 F18 N8 O6 P3
• SMILES: [Co]1234([O]=c5c(=[O]1)cc1c(c5)C(C)(C)CC51CC(C)(C)c1cc6=[O][Co]789([O]=c6cc51)[N](Cc1[n]7cccc1)(Cc1[n]8cccc1)Cc1[n]9cccc1)[N](Cc1[n]2cccc1)(Cc1[n]3cccc1)Cc1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC(=O)C.O=C(C)C
• Title of publication: Redox Activity and Two-Step Valence Tautomerism in a Family of Dinuclear Cobalt Complexes with a Spiroconjugated Bis(dioxolene) Ligand
• Authors of publication: Kerwyn G. Alley; Giordano Poneti; Peter S. D. Robinson; Ayman Nafady; Boujemaa Moubaraki; Jade B. Aitken; Simon C. Drew; Chris Ritchie; Brendan F. Abrahams; Rosalie K. Hocking; Keith S. Murray; Alan M. Bond; Hugh H. Harris; Lorenzo Sorace; Colette Boskovic
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8304 - 8323
• a: 22.8044 ± 0.0009 Å
• b: 41.7897 ± 0.0011 Å
• c: 17.9753 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17130.3 ± 1.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1545
• Residual factor for significantly intense reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.3037
• Weighted residual factors for all reflections included in the refinement: 0.3312
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No