Information card for entry 4083169

Structure parameters

• Formula: C32 H29 Br2 Cl2 N Ni P2 S2
• Calculated formula: C32 H29 Br2 Cl2 N Ni P2 S2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)N(c2ccc(cc2)SC)P(c2ccccc2)(c2ccccc2)=[S][Ni]1(Br)Br.C(Cl)Cl
• 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: 10.1913 ± 0.0009 Å
• b: 11.6327 ± 0.0011 Å
• c: 14.911 ± 0.0014 Å
• α: 102.73 ± 0.002°
• β: 92.299 ± 0.002°
• γ: 101.669 ± 0.002°
• Cell volume: 1682 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0867
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No