Information card for entry 4336583

Structure parameters

• Formula: C21 H23 Cl Co F3 N2 O3 S
• Calculated formula: C21 H23 Cl Co F3 N2 O3 S
• SMILES: [Co]12345([n]6c(cccc6)c6[n]1cccc6)(Cl)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Cp*Co(III) Catalysts with Proton-Responsive Ligands for Carbon Dioxide Hydrogenation in Aqueous Media
• Authors of publication: Yosra M. Badiei; Wan-Hui Wang; Jonathan F. Hull; David J. Szalda; James T. Muckerman; Yuichiro Himeda; Etsuko Fujita
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12576 - 12586
• a: 18.3053 ± 0.0004 Å
• b: 13.7628 ± 0.0004 Å
• c: 18.4726 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4653.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No