Information card for entry 4083165

Structure parameters

• Formula: C31 H27 N P2 S3
• Calculated formula: C31 H27 N P2 S3
• SMILES: c1(ccccc1)P(c1ccccc1)(N(c1ccc(cc1)SC)P(c1ccccc1)(c1ccccc1)=S)=S
• 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: 14.521 ± 0.002 Å
• b: 16.318 ± 0.002 Å
• c: 12.1468 ± 0.0017 Å
• α: 90°
• β: 100.119 ± 0.002°
• γ: 90°
• Cell volume: 2833.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No