Information card for entry 4085992

Structure parameters

• Formula: C85 H84 Cl5 N2 O1.5 P4 Ru2 S
• Calculated formula: C83 H79 Cl5 N2 O P4 Ru2 S
• SMILES: [Ru]12(Cl)([Cl][Ru]([Cl]1)([Cl]2)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N1(CCOCC1)CC[NH2+]Cc1sccc1
• 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: 13.624 ± 0.004 Å
• b: 16.003 ± 0.004 Å
• c: 20.207 ± 0.006 Å
• α: 87.918 ± 0.003°
• β: 83.282 ± 0.003°
• γ: 65.01 ± 0.003°
• Cell volume: 3965.3 ± 1.9 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No