Information card for entry 4119832

Structure parameters

• Formula: C70 H96 Cl4 Co3 N8 O11
• Calculated formula: C63 H68 Cl4 Co3 N8 O4
• SMILES: Cc1cccc2C[N]34Cc5cccc(C)[n]5[Co]54([n]12)([n]1c(C3)cccc1C)Oc1c(cc2c(c1)C(C)(C)CC12CC(C)(C)c2cc3c(cc12)O[Co]124([N](Cc6cccc(C)[n]16)(Cc1cccc(C)[n]21)Cc1cccc(C)[n]41)O3)O5.[Co](Cl)(Cl)([Cl-])[Cl-]
• 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: 20.2344 ± 0.0008 Å
• b: 13.0215 ± 0.0005 Å
• c: 27.8716 ± 0.001 Å
• α: 90°
• β: 92.334 ± 0.003°
• γ: 90°
• Cell volume: 7337.6 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No