Information card for entry 7120714

Structure parameters

• Common name: CMB156-7
• Formula: C21 H24 Cl F3 N8 O4 Ru S
• Calculated formula: C21 H24 Cl F3 N8 O4 Ru S
• SMILES: [Ru]12(Cl)(=C3N(C=CN3c3[n]1c(N1C=CN(C=21)C)cc(OC)c3)C)([N]#CC)[N]#CC.FC(S(=O)(=O)[O-])(F)F.N#CC
• Title of publication: Ruthenium(ii) complexes of pyridinol and N-heterocyclic carbene derived pincers as robust catalysts for selective carbon dioxide reduction
• Authors of publication: Boudreaux, Chance M.; Liyanage, Nalaka P.; Shirley, Hunter; Siek, Sopheavy; Gerlach, Deidra L.; Qu, Fengrui; Delcamp, Jared H.; Papish, Elizabeth T.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 14.4683 ± 0.0005 Å
• b: 25.8841 ± 0.0008 Å
• c: 7.7287 ± 0.0002 Å
• α: 90°
• β: 103.616 ± 0.002°
• γ: 90°
• Cell volume: 2813.04 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• 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: 0.0354
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No