Information card for entry 7054991

Structure parameters

• Formula: C14 H23 Cl3 N4 Ni O
• Calculated formula: C14 H23 Cl3 N4 Ni O
• SMILES: [Ni](Cl)(Cl)(Cl)[n]1n(c(cc1C)C)CCOCCn1cc[n+](C)c1C
• Title of publication: Zwitterionic Ni(ii) complexes bearing pyrazolyl-ether-imidazolium ligands: synthesis, structural characterization and use in ethylene oligomerization
• Authors of publication: Ulbrich, Ana H. D. P. S.; Milani, Jorge L. S.; Roisnel, Thierry; Carpentier, Jean-François; Casagrande, Osvaldo L.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 7234
• a: 8.085 ± 0.0001 Å
• b: 17.5163 ± 0.0003 Å
• c: 13.4475 ± 0.0002 Å
• α: 90°
• β: 99.51 ± 0.001°
• γ: 90°
• Cell volume: 1878.25 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No