Information card for entry 4345592

Structure parameters

• Formula: C56 H54 Cl N O P2 Ru S
• Calculated formula: C56 H54 Cl N O P2 Ru S
• SMILES: [Ru]12(Cl)(Sc3ccccc3N2c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.9598 ± 0.0003 Å
• b: 19.6153 ± 0.0006 Å
• c: 22.1528 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4762.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No