Information card for entry 4065064

Structure parameters

• Formula: C19 H31 F3 Ni O5 P2 S
• Calculated formula: C19 H31 F3 Ni O5 P2 S
• SMILES: [Ni]12([P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)OS(=O)(=O)C(F)(F)F
• 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: 9.8032 ± 0.0001 Å
• b: 18.4399 ± 0.0003 Å
• c: 14.8955 ± 0.0002 Å
• α: 90°
• β: 109.198 ± 0.001°
• γ: 90°
• Cell volume: 2542.92 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No