Information card for entry 1517459

Structure parameters

• Common name: compound 4a
• Formula: C46 H44 Cl2 F6 N O7 P3 Ru S2
• Calculated formula: C46 H44 Cl2 F6 N O7 P3 Ru S2
• SMILES: [Ru]123([P](CC(C)(C[P]2(c2ccccc2)c2ccccc2)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=[O]3)C)[OH2].S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.ClCCl
• Title of publication: Hydrogenation of carbon dioxide to methanol using a homogeneous ruthenium‒Triphos catalyst: from mechanistic investigations to multiphase catalysis
• Authors of publication: Wesselbaum, Sebastian; Moha, Verena; Meuresch, Markus; Brosinski, Sandra; Thenert, Katharina M.; Kothe, Jens; Stein, Thorsten vom; Englert, Ulli; Hölscher, Markus; Klankermayer, Jürgen; Leitner, Walter
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 693
• a: 12.731 ± 0.002 Å
• b: 15.301 ± 0.003 Å
• c: 13.247 ± 0.002 Å
• α: 90°
• β: 109.038 ± 0.003°
• γ: 90°
• Cell volume: 2439.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No