Information card for entry 7707946

Structure parameters

• Formula: C46 H38 Cl5 N O P2 Ru S2
• Calculated formula: C46 H38 Cl5 N O P2 Ru S2
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Cl)(Sc2sc3ccccc3[n]12)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClCCl.ClCCl
• 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: 11.6447 ± 0.0004 Å
• b: 16.6071 ± 0.0005 Å
• c: 11.6908 ± 0.0003 Å
• α: 90°
• β: 98.332 ± 0.003°
• γ: 90°
• Cell volume: 2236.96 ± 0.12 ų
• Cell temperature: 152 ± 3 K
• Ambient diffraction temperature: 152 ± 3 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No