Information card for entry 1515109

Structure parameters

• Formula: C47 H53 Co2 F18 N14 O3 P3
• Calculated formula: C47 H53 Co2 F18 N14 O3 P3
• SMILES: [Co]1234(OO[Co]567([n]8n4c(c4[n]3cccc4)cc8c3[n]5cccc3)[n]3ccn(C)c3c3[n]6c(ccc3)c3n(C)cc[n]73)[n]3ccn(C)c3c3[n]1c(ccc3)c1n(C)cc[n]21.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.CCCCC
• 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: 12.15 ± 0.004 Å
• b: 13.31 ± 0.004 Å
• c: 17.433 ± 0.005 Å
• α: 95.7 ± 0.02°
• β: 96.001 ± 0.019°
• γ: 107.53 ± 0.03°
• Cell volume: 2648 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No