Information card for entry 4085985

Structure parameters

• Formula: C34 H41 Cl2 N2 O P Ru S
• Calculated formula: C34 H41 Cl2 N2 O P Ru S
• SMILES: [Ru]12([S](CCC[NH]1CC[N]12CCOCC1)Cc1ccccc1)(Cl)(Cl)[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: 17.8718 ± 0.0011 Å
• b: 17.4318 ± 0.0011 Å
• c: 21.3841 ± 0.0013 Å
• α: 90°
• β: 99.138 ± 0.001°
• γ: 90°
• Cell volume: 6577.4 ± 0.7 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.275
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No