Information card for entry 1546243

Structure parameters

• Formula: C61.5 H59 Al Cl8 N4 Ni
• Calculated formula: C61.5 H59 Al Cl8 N4 Ni
• SMILES: [Ni]12(Cl)([N](=C3C(=[N]1c1c(cc(cc1C)C)C)c1cccc4cccc3c14)c1c(cc(cc1C)C)C)[N](=C1C(=[N]2c2c(cc(cc2C)C)C)c2cccc3cccc1c23)c1c(cc(cc1C)C)C.Cl[Al](Cl)(Cl)[Cl-].C(Cl)Cl.C(Cl)Cl
• Title of publication: Reactivity of cationic α-diimine cyclopentadienyl nickel complexes towards AlEt2Cl: Synthesis, characterisation and ethylene polymerisation
• Authors of publication: Gomes, Pedro T.; Gomes, Clara S. B.; Ribeiro, Alejandro F. G.; Fernandes, Anabela C.; Bento, Artur; do Rosário Ribeiro, Maria; Pascu, Sofia I.; Kociok-Kohn, Gabriele; Duarte, Maria Teresa Teresa
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2017
• a: 16.975 ± 0.008 Å
• b: 15.547 ± 0.006 Å
• c: 24.68 ± 0.012 Å
• α: 90°
• β: 101.91 ± 0.03°
• γ: 90°
• Cell volume: 6373 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1465
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No