Information card for entry 4122070

Structure parameters

• Formula: C60 H88 Co F4 N2 S4
• Calculated formula: C60 H88 Co F4 N2 S4
• SMILES: c1(ccc(cc1)F)C1=C(c2ccc(F)cc2)S[Co]2(S1)SC(=C(c1ccc(F)cc1)S2)c1ccc(F)cc1.C([N+](CCCC)(CCCC)CCCC)CCC.C([N+](CCCC)(CCCC)CCCC)CCC
• 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: 8.1573 ± 0.0003 Å
• b: 13.882 ± 0.0005 Å
• c: 14.4088 ± 0.0005 Å
• α: 85.314 ± 0.002°
• β: 87.963 ± 0.002°
• γ: 77.283 ± 0.002°
• Cell volume: 1586.04 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No