Information card for entry 4065065

Structure parameters

• Formula: C70 H76 F6 Ni O20 P4 S2
• Calculated formula: C70 H76 F6 Ni O20 P4 S2
• SMILES: O=S(=O)([O-])C(F)(F)F.O=P(c1ccccc1)(Oc1cc(ccc1)OP(=[O][Ni]([OH2])([O]=P(Oc1cc(ccc1)OP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([OH2])([OH2])[OH2])(c1ccccc1)c1ccccc1)c1ccccc1.CCOCC.FC(F)(F)S(=O)(=O)[O-].CCOCC
• Title of publication: Hydroamination and Alcoholysis of Acrylonitrile Promoted by the Pincer Complex {κP,κC,κP-2,6-(Ph2PO)2C6H3}Ni(OSO2CF3)
• Authors of publication: Salah, Abderrahmen B.; Offenstein, Caroline; Zargarian, Davit
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 20
• Pages of publication: 5352
• a: 11.5099 ± 0.0004 Å
• b: 13.1896 ± 0.0004 Å
• c: 14.4315 ± 0.0005 Å
• α: 66.105 ± 0.002°
• β: 83.163 ± 0.002°
• γ: 66.897 ± 0.002°
• Cell volume: 1840.36 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No