Information card for entry 1515108

Structure parameters

• Formula: C45 H35 Cl4 Co2 F18 N10 O2 P3
• Calculated formula: C45 H35 Cl4 Co2 F18 N10 O2 P3
• SMILES: c1cc[n]2c(c1)c1cc3[n]4n1[Co]152(OO[Co]264([n]4c3cccc4)[n]3ccccc3c3[n]6c(c4[n]2cccc4)ccc3)[n]2ccccc2c2[n]5c(c3[n]1cccc3)ccc2.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.ClCCl.ClCCl
• Title of publication: Cobalt analogs of Ru-based water oxidation catalysts: overcoming thermodynamic instability and kinetic lability to achieve electrocatalytic O2 evolution
• Authors of publication: Rigsby, Matthew L.; Mandal, Sukanta; Nam, Wonwoo; Spencer, Lara C.; Llobet, Antoni; Stahl, Shannon S.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 3058
• a: 13.6543 ± 0.0006 Å
• b: 24.252 ± 0.001 Å
• c: 18.6535 ± 0.0008 Å
• α: 90°
• β: 94.437 ± 0.002°
• γ: 90°
• Cell volume: 6158.5 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0793
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No