Information card for entry 4074825

Structure parameters

• Formula: C14 H25 Cl2 N5 Ni O
• Calculated formula: C14 H25 Cl2 N5 Ni O
• SMILES: Cc1cc(C)[n]2n1CC[NH]1CCn3c(C)cc(C)[n]3[Ni]21(Cl)Cl.O
• Title of publication: Nickel Complexes Based on Tridentate Pyrazolyl Ligands for Highly Efficient Dimerization of Ethylene to 1-Butene
• Authors of publication: Ajellal, Noureddine; Kuhn, Maria C. A.; Boff, Andressa D. G.; Hörner, Manfredo; Thomas, Christophe M.; Carpentier, Jean-François; Casagrande, Osvaldo L.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 1213 - 1216
• a: 15.2841 ± 0.0004 Å
• b: 13.7542 ± 0.0004 Å
• c: 9.0503 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1902.56 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No