Information card for entry 1515013

Structure parameters

• Formula: C42 H70 Cl3 Co2 N7 O2
• Calculated formula: C42 H70 Cl3 Co2 N7 O2
• 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.N12CCCN(C1=[NH+]CCC2)C
• 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: 15.09 ± 0.0002 Å
• b: 20.2875 ± 0.0003 Å
• c: 15.702 ± 0.0002 Å
• α: 90°
• β: 104.082 ± 0.0015°
• γ: 90°
• Cell volume: 4662.54 ± 0.11 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: 0.0469
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No