Information card for entry 7054990

Structure parameters

• Formula: C12 H19 Cl3 N4 Ni O
• Calculated formula: C12 H19 Cl3 N4 Ni O
• SMILES: [Ni](Cl)(Cl)(Cl)[n]1cccn1CCOCCn1cc[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: 13.383 ± 0.0006 Å
• b: 7.7341 ± 0.0003 Å
• c: 17.1341 ± 0.0007 Å
• α: 90°
• β: 104.377 ± 0.002°
• γ: 90°
• Cell volume: 1717.93 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No