Information card for entry 4122065

Structure parameters

• Common name: Co(S2PhBr2)2
• Formula: C56 H32 Br8 Co2 S8
• Calculated formula: C56 H32 Br8 Co2 S8
• SMILES: c1c(C2S[Co]345(SC(=C(c6ccc(cc6)Br)[S]3[Co]365(SC(=C([S]3)c3ccc(cc3)Br)c3ccc(cc3)Br)[S]4C(=C(S6)c3ccc(cc3)Br)c3ccc(cc3)Br)c3ccc(cc3)Br)SC=2c2ccc(cc2)Br)ccc(c1)Br
• 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: 12.2745 ± 0.0005 Å
• b: 16.2308 ± 0.0006 Å
• c: 16.6941 ± 0.0007 Å
• α: 62.182 ± 0.002°
• β: 75.337 ± 0.002°
• γ: 79.711 ± 0.002°
• Cell volume: 2838.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No