Information card for entry 7707944

Structure parameters

• Formula: C18 H22 N O5 Ru S2
• Calculated formula: C18 H22 N O5 Ru S2
• SMILES: [Ru]12(OC(=CC(=[O]1)C)C)(Sc1sc3c(n1)cccc3)(OC(=CC(=[O]2)C)C)[OH]C
• Title of publication: Redox induced S-S bond cleavage of 2,2'-dithiobisbenzothiazole - leading to a [2Ru-2S] core analogous to [2Fe-2S] cluster.
• Authors of publication: Dhara, Suman; Panda, Sanjib; Lahiri, Goutam Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 36
• Pages of publication: 12408 - 12412
• a: 8.1204 ± 0.0005 Å
• b: 14.6197 ± 0.0012 Å
• c: 22.6698 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2691.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No