Information card for entry 4085993

Structure parameters

• Formula: C32 H37 Cl2 N2 P Ru S
• Calculated formula: C32 H37 Cl2 N2 P Ru S
• SMILES: [Ru]12(Cl)(Cl)([S](c3ccccc3)CC[NH]1CC[N]12CCCC1)[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: 12.3957 ± 0.0009 Å
• b: 10.2189 ± 0.0007 Å
• c: 24.5583 ± 0.0017 Å
• α: 90°
• β: 100.862 ± 0.0012°
• γ: 90°
• Cell volume: 3055.1 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.437
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No