Information card for entry 1515010

Structure parameters

• Formula: C76 H124 Cl21 Co4 K N8 O4
• Calculated formula: C76 H124 Cl21 Co4 K N8 O4
• SMILES: [Co]12345[O]6[Co]789([Cl]1)[Cl]1[Co]%10%11%12%13[O]%14[Co]%15%16%17([Cl]%11)[Cl][K]1([Cl]2)([O]37c1c2C[NH]4CC(C[NH]5Cc3c6c(C[NH]9CC(C[NH]8Cc1cc(c2)C(C)(C)C)(C)C)cc(c3)C(C)(C)C)(C)C)[O]%13%15c1c2C[NH]%16CC(C[NH]%17Cc3c%14c(C[NH]%10CC(C[NH]%12Cc1cc(c2)C(C)(C)C)(C)C)cc(c3)C(C)(C)C)(C)C.ClCCl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Di-cobalt(ii) catalysts for the copolymerisation of CO2 and cyclohexene oxide: support for a dinuclear mechanism?
• Authors of publication: Kember, Michael R.; Jutz, Fabian; Buchard, Antoine; White, Andrew J. P.; Williams, Charlotte K.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1245
• a: 11.78965 ± 0.00015 Å
• b: 31.1301 ± 0.0004 Å
• c: 27.4398 ± 0.0003 Å
• α: 90°
• β: 96.1289 ± 0.0013°
• γ: 90°
• Cell volume: 10013.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1075
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1979
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No