Information card for entry 7039856

Structure parameters

• Formula: C24 H36 F3 N Ni O7 P2 S
• Calculated formula: C24 H36 F3 N Ni O7 P2 S
• SMILES: [Ni]12([P](Oc3c2c(O[P]1(C(C)C)C(C)C)cc(c3)C(=O)OC)(C(C)C)C(C)C)[N]#CC=C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: On the mechanism of Ni(ii)-promoted Michael-type hydroamination of acrylonitrile and its substituted derivatives.
• Authors of publication: Lapointe, S.; Zargarian, D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 15800 - 15810
• a: 8.1449 ± 0.0004 Å
• b: 10.6295 ± 0.0005 Å
• c: 18.1924 ± 0.0008 Å
• α: 78.203 ± 0.002°
• β: 77.454 ± 0.002°
• γ: 89.556 ± 0.002°
• Cell volume: 1503.84 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0481
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No