Information card for entry 7062765

Structure parameters

• Chemical name: C55H42Cl4N6O5P2RuS2
• Formula: C55 H42 Cl4 N6 O5 P2 Ru S2
• Calculated formula: C55 H42 Cl4 N6 O5 P2 Ru S2
• SMILES: [Ru]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([N](=Nc2sc3cc(Cl)ccc3[n]12)c1sc2c(n1)ccc(Cl)c2)C#[O].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
• Title of publication: Ruthenium-hydride-mediated stabilisation of the azo anion radical of azobis(benzothiazole) and its reversible electron-reservoir feature
• Authors of publication: Singh, Aditi; Seikh, Liton; Dey, Sanchaita; Lahiri, Goutam Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 42
• Pages of publication: 19428 - 19438
• a: 12.219 ± 0.0005 Å
• b: 12.8734 ± 0.0005 Å
• c: 17.3515 ± 0.0006 Å
• α: 98.711 ± 0.003°
• β: 91.236 ± 0.003°
• γ: 94.357 ± 0.003°
• Cell volume: 2688.6 ± 0.18 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No