Information card for entry 4104310

Structure parameters

• Formula: C51 H58 B2 Co2 F8 N8 O5
• Calculated formula: C51 H58 B2 Co2 F8 N8 O5
• SMILES: [Co]1234(Oc5c(c6O[Co]789(Oc6c(c5O1)C(C)(C)C)[N](Cc1[n]9cccc1)(Cc1[n]7cccc1)Cc1[n]8cccc1)C(C)(C)C)[N](Cc1[n]2cccc1)(Cc1[n]3cccc1)Cc1[n]4cccc1.OC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Observation of Redox-Induced Electron Transfer and Spin Crossover for Dinuclear Cobalt and Iron Complexes with the 2,5-Di-tert-butyl-3,6-dihydroxy-1,4-benzoquinonate Bridging Ligand
• Authors of publication: Kil Sik Min; Antonio G. DiPasquale; Arnold L. Rheingold; Henry S. White; Joel S. Miller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 6229 - 6236
• a: 15.3079 ± 0.0012 Å
• b: 17.8336 ± 0.0014 Å
• c: 20.3259 ± 0.0016 Å
• α: 90°
• β: 108.407 ± 0.001°
• γ: 90°
• Cell volume: 5265 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No