Information card for entry 1515014

Structure parameters

• Formula: C46 H76 Cl2 Co2 N6 O4
• Calculated formula: C46 H76 Cl2 Co2 N6 O4
• SMILES: [Co]1234([O]5[Co]67([Cl]1)(Cl)[O]2c1c2C[NH]3CC(C[NH]4Cc3c5c(C[NH]7CC(C[NH]6Cc1cc(c2)C(C)(C)C)(C)C)cc(c3)C(C)(C)C)(C)C)[n]1cn(cc1)C.O1CCCC1.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: 11.3806 ± 0.0004 Å
• b: 13.8405 ± 0.0004 Å
• c: 15.7508 ± 0.0006 Å
• α: 96.278 ± 0.003°
• β: 96.347 ± 0.003°
• γ: 91.87 ± 0.003°
• Cell volume: 2448.45 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0883
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No