Information card for entry 4085991

Structure parameters

• Formula: C71 H73 Cl4 N2 O P3 Ru2 S
• Calculated formula: C71 H73 Cl4 N2 O P3 Ru2 S
• SMILES: [Ru]123([Cl][Ru]([Cl]1)([Cl]2)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([S](Cc1ccccc1)CCC[NH]3CCCN1CCOCC1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 16.1985 ± 0.0009 Å
• b: 25.2202 ± 0.0015 Å
• c: 16.8845 ± 0.001 Å
• α: 90°
• β: 113.287 ± 0.0012°
• γ: 90°
• Cell volume: 6335.9 ± 0.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.047
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No