Information card for entry 4345593

Structure parameters

• Formula: C42 H50 Cl2 N O4 P Ru S
• Calculated formula: C42 H50 Cl2 N O4 P Ru S
• SMILES: Cl[Ru]12(Oc3c(cc(cc3N1c1ccccc1[S]2(OCC)=O)C(C)(C)C)C(C)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.CCO
• Title of publication: Molecular and Electronic Structures of Ruthenium Complexes Containing an ONS-Coordinated Open-Shell π Radical and an Oxidative Aromatic Ring Cleavage Reaction.
• Authors of publication: Maity, Suvendu; Kundu, Suman; Mondal, Sandip; Bera, Sachinath; Ghosh, Prasanta
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3363 - 3376
• a: 13.517 ± 0.005 Å
• b: 19.123 ± 0.007 Å
• c: 16.34 ± 0.006 Å
• α: 90°
• β: 101.904 ± 0.005°
• γ: 90°
• Cell volume: 4133 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1166
• 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