Information card for entry 1515012

Structure parameters

• Formula: C50 H86 Cl3 Co2 N6 O3
• Calculated formula: C49.996 H85.992 Cl3 Co2 N6 O2.999
• SMILES: [Co]1234([Cl][Co]567(Cl)[O]1c1c8C[NH]2CC(C[NH]3Cc2c([O]45)c(C[NH]6CC(C[NH]7Cc1cc(c8)C(C)(C)C)(C)C)cc(c2)C(C)(C)C)(C)C)Cl.N12CCC[NH+]=C1CCCCC2.CCCCCC.O1CCCC1
• 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: 12.4636 ± 0.0004 Å
• b: 15.6121 ± 0.0006 Å
• c: 15.8197 ± 0.0005 Å
• α: 69.978 ± 0.003°
• β: 71.369 ± 0.003°
• γ: 85.244 ± 0.003°
• Cell volume: 2739.42 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No