Information card for entry 4114643

Structure parameters

• Formula: C39 H36 Co2 F12 N10 O5 P2
• Calculated formula: C39 H36 Co2 F12 N10 O5 P2
• SMILES: [Co]12345[n]6[n]7[Co]89%10(N(c%11c(c7oc6c6c(N1C(=O)C[N]2(Cc1[n]3cccc1)C)cccc6)cccc%11)C(=O)C[N]8(Cc1[n]9cccc1)Cc1[n]%10cccc1)[O]4O5.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: Bimetallic Reactivity. One-Site Addition Two-Metal Oxidation Reaction of Dioxygen with a Bimetallic Dicobalt(II) Complex Bearing Five- and Six-Coordinate Sites
• Authors of publication: Anna L. Gavrilova; C. Jin Qin; Roger D. Sommer; Arnold L. Rheingold; B. Bosnich
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 1714 - 1722
• a: 12.4805 ± 0.001 Å
• b: 18.1277 ± 0.0014 Å
• c: 18.8005 ± 0.0015 Å
• α: 90°
• β: 91.808 ± 0.002°
• γ: 90°
• Cell volume: 4251.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 1713 ± 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: 0.1934
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No