Information card for entry 1564108

Structure parameters

• Formula: C59 H59 Cl2 Fe N3
• Calculated formula: C59 H59 Cl2 Fe N3
• Title of publication: Remote dibenzocycloheptyl substitution on a bis(arylimino)pyridyl-iron ethylene polymerization catalyst; enhanced thermal stability and unexpected effects on polymer properties
• Authors of publication: Guo, Liwei; Zhang, Wenjuan; Cao, Furong; Jiang, Youshu; Zhang, Randi; Ma, Yanping; Solan, Gregory A.; Sun, Yang; Sun, Wen-Hua
• Journal of publication: Polymer Chemistry
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 29
• Pages of publication: 4214 - 4225
• a: 48.0435 ± 0.0005 Å
• b: 12.5444 ± 0.0001 Å
• c: 16.9753 ± 0.0002 Å
• α: 90°
• β: 90.618 ± 0.001°
• γ: 90°
• Cell volume: 10230 ± 0.18 ų
• Cell temperature: 169.99 ± 0.11 K
• Ambient diffraction temperature: 169.99 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No