Information card for entry 7020222

Structure parameters

• Formula: C78 H64 Br2 N4 Ni
• Calculated formula: C78 H64 Br2 N4 Ni
• SMILES: Br[Ni]12([n]3ccccc3C=[N]1c1c(C(c3ccccc3)c3ccccc3)cc(cc1C(c1ccccc1)c1ccccc1)C)([n]1ccccc1C=[N]2c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)Br
• Title of publication: Ethylene polymerization by 2-iminopyridylnickel halide complexes: synthesis, characterization and catalytic influence of the benzhydryl group.
• Authors of publication: Sun, Wen-Hua; Song, Shengju; Li, Baixiang; Redshaw, Carl; Hao, Xiang; Li, Yue-Sheng; Wang, Fosong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 39
• Pages of publication: 11999 - 12010
• a: 11.955 ± 0.002 Å
• b: 12.075 ± 0.002 Å
• c: 14.474 ± 0.003 Å
• α: 94.8 ± 0.03°
• β: 112.89 ± 0.03°
• γ: 93.79 ± 0.03°
• Cell volume: 1907 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No