Information card for entry 1514478

Structure parameters

• Common name: AEK1145CoOAc
• Formula: C33 H28 Cl0 Co F6 N5 O8 S2
• Calculated formula: C33 H28 Co F6 N5 O8 S2
• SMILES: c12cccc3C4(C)c5cccc[n]5[Co]5([n]23)([n]2c(C1(C)c1cccc[n]51)cccc2)([n]1c4cccc1)OC(=O)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: A mechanistic study of proton reduction catalyzed by a pentapyridine cobalt complex: evidence for involvement of an anation-based pathway
• Authors of publication: King, Amanda E.; Surendranath, Yogesh; Piro, Nicholas A.; Bigi, Julian P.; Long, Jeffrey R.; Chang, Christopher J.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1578
• a: 11.94 ± 0.0003 Å
• b: 12.822 ± 0.0003 Å
• c: 15.328 ± 0.0003 Å
• α: 65.696 ± 0.001°
• β: 78.915 ± 0.001°
• γ: 66.557 ± 0.001°
• Cell volume: 1960.99 ± 0.08 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No