Information card for entry 1564109

Structure parameters

• Formula: C57 H55 Cl2 Fe N3
• Calculated formula: C57 H55 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: 21.6551 ± 0.0004 Å
• b: 17.1174 ± 0.0003 Å
• c: 16.8958 ± 0.0003 Å
• α: 90°
• β: 102.716 ± 0.002°
• γ: 90°
• Cell volume: 6109.3 ± 0.2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.13
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No