Information card for entry 1514476

Structure parameters

• Common name: AEK1052
• Formula: C31 H28 Cl0 Co F12 N6 P2
• Calculated formula: C31 H28 Co F12 N6 P2
• SMILES: c12cccc3C4(c5cccc[n]5[Co]5([n]23)([n]2ccccc42)([n]2ccccc2C1(C)c1cccc[n]51)[N]#CC)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 11.462 Å
• b: 12.501 Å
• c: 13.164 Å
• α: 109.79°
• β: 108.38°
• γ: 90.82°
• Cell volume: 1668.73 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No