Information card for entry 4083166

Structure parameters

• Formula: C33 H31 Cl6 N Ni P2 S
• Calculated formula: C33 H31 Cl6 N Ni P2 S
• SMILES: [Ni]1([P](N(c2ccc(cc2)SC)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.ClCCl.ClCCl
• Title of publication: Combined Experimental and Theoretical Study of Bis(diphenylphosphino)(N-thioether)amine-Type Ligands in Nickel(II) Complexes for Catalytic Ethylene Oligomerization
• Authors of publication: Ghisolfi, Alessio; Fliedel, Christophe; Rosa, Vitor; Monakhov, Kirill Yu.; Braunstein, Pierre
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 10
• Pages of publication: 2523
• a: 9.874 ± 0.0003 Å
• b: 15.0213 ± 0.0007 Å
• c: 24.2524 ± 0.001 Å
• α: 90°
• β: 90.662 ± 0.003°
• γ: 90°
• Cell volume: 3596.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No