Information card for entry 4336577

Structure parameters

• Formula: C21 H29 Cl Co F6 N2 O4 P
• Calculated formula: C21 H29 Cl Co F6 N2 O4 P
• SMILES: [Co]12345(Cl)([n]6c(cc(cc6)O)c6[n]1ccc(c6)O)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].CO.O
• 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: 7.8816 ± 0.0003 Å
• b: 11.8745 ± 0.0004 Å
• c: 15.4519 ± 0.0004 Å
• α: 67.523 ± 0.001°
• β: 77.78 ± 0.001°
• γ: 76.229 ± 0.002°
• Cell volume: 1286.09 ± 0.07 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No