Information card for entry 1515011

Structure parameters

• Formula: C42 H74 Cl7 Co2 N5 O2
• Calculated formula: C42 H74 Cl7 Co2 N5 O2
• SMILES: [Co]1234([Cl][Co]567(Cl)[O]2c2c8C[NH]3CC(C[NH]4Cc3c([O]16)c(C[NH]7CC(C[NH]5Cc2cc(c8)C(C)(C)C)(C)C)cc(c3)C(C)(C)C)(C)C)Cl.[NH+](CC)(CC)CC.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: 14.4425 ± 0.0002 Å
• b: 21.581 ± 0.0003 Å
• c: 16.8129 ± 0.0002 Å
• α: 90°
• β: 105.087 ± 0.0014°
• γ: 90°
• Cell volume: 5059.69 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No