Information card for entry 1515007

Structure parameters

• Formula: C46 H78 Co3 I4 N4 O5
• Calculated formula: C46 H78 Co3 I4 N4 O5
• SMILES: [Co]12345[O]6[Co]789([I]1)[I][Co]([I]2)(I)[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.O1CCCC1.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: 11.79263 ± 0.0001 Å
• b: 21.62584 ± 0.00018 Å
• c: 22.16086 ± 0.00019 Å
• α: 90°
• β: 102.592 ± 0.0009°
• γ: 90°
• Cell volume: 5515.64 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No