Information card for entry 4085994

Structure parameters

• Formula: C31 H37 Cl4 N2 P Ru S
• Calculated formula: C31 H37 Cl4 N2 P Ru S
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S](c3ccccc3)CC[NH]1CC[N]2(C)C)(Cl)Cl.ClCCl
• Title of publication: Air-Stable NNS (ENENES) Ligands and Their Well-Defined Ruthenium and Iridium Complexes for Molecular Catalysis
• Authors of publication: Dub, Pavel A.; Scott, Brian L.; Gordon, John C.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4464
• a: 10.433 ± 0.003 Å
• b: 10.677 ± 0.003 Å
• c: 15.796 ± 0.005 Å
• α: 72.035 ± 0.003°
• β: 78.889 ± 0.003°
• γ: 73.82 ± 0.003°
• Cell volume: 1596.5 ± 0.8 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.531
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No