Information card for entry 4122071

Structure parameters

• Formula: C48 H64 Co N O4 S4
• Calculated formula: C48 H64 Co N O4 S4
• SMILES: [Co]12(SC(=C(S2)c2ccc(OC)cc2)c2ccc(OC)cc2)SC(=C(S1)c1ccc(OC)cc1)c1ccc(OC)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes.
• Authors of publication: Letko, Christopher S.; Panetier, Julien A.; Head-Gordon, Martin; Tilley, T. Don
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 26
• Pages of publication: 9364 - 9376
• a: 9.1467 ± 0.0006 Å
• b: 9.7853 ± 0.0006 Å
• c: 53.773 ± 0.003 Å
• α: 90°
• β: 93.581 ± 0.001°
• γ: 90°
• Cell volume: 4803.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No