Information card for entry 4122066

Structure parameters

• Formula: C72 H68 Br8 Co2 N S8
• Calculated formula: C72 H68 Br8 Co2 N S8
• 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: 10.5253 ± 0.0006 Å
• b: 11.737 ± 0.0006 Å
• c: 16.2361 ± 0.0009 Å
• α: 106.109 ± 0.002°
• β: 106.605 ± 0.002°
• γ: 91.902 ± 0.002°
• Cell volume: 1832.79 ± 0.18 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: 0.0574
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No