Information card for entry 4350040

Structure parameters

• Formula: C27 H45 Co2 F6 N0 O3 P S2
• Calculated formula: C27 H45 Co2 F6 O3 P S2
• SMILES: [Co]123456([S]([Co]789%10([S]1CC)([O]=C(OCC)O2)[c]1([c]8([c]9(C)[c]%10([c]71C)C)C)C)CC)[c]1([c]4([c]3([c]6([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: CO2 fixation and transformation on a thiolate-bridged dicobalt scaffold under oxidising conditions
• Authors of publication: Wu, Hui; Li, Jianzhe; Yang, Dawei; Tong, Peng; Zhao, Jinfeng; Wang, Baomin; Qu, Jingping
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 2185
• a: 8.6079 ± 0.0006 Å
• b: 14.3633 ± 0.001 Å
• c: 25.9474 ± 0.0019 Å
• α: 90°
• β: 96.4298 ± 0.0014°
• γ: 90°
• Cell volume: 3187.9 ± 0.4 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 8
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No