Information card for entry 7028491

Structure parameters

• Formula: C21 H27 Cl O8 Ru S4
• Calculated formula: C21 H27 Cl O8 Ru S4
• SMILES: [Ru]123([S]4CC[S]1CC[S]2CC4)([S](=O)(C)C)[O]=c1c2c(ccc4cccc(cc1)c24)O3.O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Bidirectional non-innocence of the β-diketonato ligand 9-oxidophenalenone (L(-)) in [Ru([9]aneS3)(L)(dmso)](n), [9]aneS3 = 1,4,7-trithiacyclononane.
• Authors of publication: Agarwala, Hemlata; Scherer, Thomas Michael; Mobin, Shaikh M.; Kaim, Wolfgang; Lahiri, Goutam Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 10
• Pages of publication: 3939 - 3948
• a: 15.5811 ± 0.0002 Å
• b: 14.2098 ± 0.0002 Å
• c: 22.6877 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5023.15 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No