Information card for entry 4085984

Structure parameters

• Formula: C27 H35 Cl2 N2 O P Ru S
• Calculated formula: C27 H35 Cl2 N2 O P Ru S
• SMILES: [Ru]12(Cl)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[S](C)CC[NH]1CC[N]12CCOCC1
• 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: 9.9451 ± 0.0011 Å
• b: 11.3383 ± 0.0012 Å
• c: 14.3627 ± 0.0015 Å
• α: 78.001 ± 0.002°
• β: 70.024 ± 0.002°
• γ: 64.473 ± 0.002°
• Cell volume: 1370 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.3062
• Weighted residual factors for all reflections included in the refinement: 0.3089
• Goodness-of-fit parameter for all reflections included in the refinement: 3.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No