Information card for entry 1550280

Structure parameters

• Formula: C11 H18 Cl2 Co N2 S
• Calculated formula: C11 H18 Cl2 Co N2 S
• SMILES: [n]12ccccc1C[N]1(C)CC[S](CC)[Co]21(Cl)Cl
• Title of publication: Phosphine-Free Pincer Cobalt Catalyst Precursors for the Selective Hydrogenation of Olefins
• Authors of publication: Puylaert, Pim; Dell'Acqua, Andrea; El Ouahabi, Fatima; Spannenberg, Anke; Roisnel, Thierry; Lefort, Laurent; Hinze, Sandra; Tin, Sergey; de Vries, Johannes G.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 7.0681 ± 0.0009 Å
• b: 9.014 ± 0.0012 Å
• c: 12.2372 ± 0.0015 Å
• α: 108.21 ± 0.004°
• β: 98.899 ± 0.004°
• γ: 99.291 ± 0.005°
• Cell volume: 713.18 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No