Information card for entry 1575940

Structure parameters

• Formula: C44 H37 Br2 Cl2 F4 N3 Ni O
• Calculated formula: C44 H37 Br2 Cl2 F4 N3 Ni O
• Title of publication: Correlating electronic properties of a nickel polymerisation catalyst with the branching density of a polyethylene
• Authors of publication: Zeng, Yifan; Wang, Yizhou; Singh, Kuldip; Solan, Gregory A.; Ma, Yanping; Sun, Wen-Hua
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 5335 - 5345
• a: 12.3883 ± 0.0003 Å
• b: 17.3876 ± 0.0004 Å
• c: 19.7078 ± 0.0004 Å
• α: 90°
• β: 101.242 ± 0.001°
• γ: 90°
• Cell volume: 4163.66 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No