Information card for entry 4104312

Structure parameters

• Common name: KS-127-03A
• Formula: C56 H63 B4 Co2 F16 N14 O4
• Calculated formula: C50 H54 Co2 N8 O4
• SMILES: c1cccc2C[N]34Cc5cccc[n]5[Co]54([n]12)([n]1ccccc1C3)Oc1c(c(c2c(c1C(C)(C)C)O[Co]134([n]6ccccc6C[N]4(Cc4cccc[n]14)Cc1cccc[n]31)O2)C(C)(C)C)O5
• 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: 17.953 ± 0.003 Å
• b: 19.739 ± 0.003 Å
• c: 19.19 ± 0.003 Å
• α: 90°
• β: 109.888 ± 0.002°
• γ: 90°
• Cell volume: 6394.9 ± 1.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No