Information card for entry 1505116

Structure parameters

• Chemical name: 3-[((2,6-Bis{3,5-bistrifluoromethylphenyl}phenyl)amino)methylene] -1,1,1,5,5,5-hexafluoropentane-2,4-dione
• Formula: C28 H11 F18 N O2
• Calculated formula: C28 H11 F17.88 N O2
• SMILES: O=C(C(F)(F)F)C(=CNc1c(cccc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(F)(F)F
• Title of publication: Synthesis of Aqueous Polyethylene Dispersions with Electron-Deficient Neutral Nickel(II) Catalysts with Enolatoimine Ligands
• Authors of publication: Yu, Sze-Man; Berkefeld, Andreas; Göttker-Schnetmann, Inigo; Müller, Gerhard; Mecking, Stefan
• Journal of publication: Macromolecules
• Year of publication: 2007
• Journal volume: 40
• Journal issue: 3
• Pages of publication: 421
• a: 8.2269 ± 0.0005 Å
• b: 15.4634 ± 0.001 Å
• c: 11.0881 ± 0.0007 Å
• α: 90°
• β: 99.872 ± 0.005°
• γ: 90°
• Cell volume: 1389.7 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101.325 kPa
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No