Information card for entry 1547542

Structure parameters

• Formula: C108 H111 N3 O6
• Calculated formula: C108 H111 N3 O6
• SMILES: O1c2c3cccc2C(c2cccc(c12)c1cc(c(O)c(c1)C=Nc1c(cc(c2c4Oc5c(C(c4ccc2)(C)C)cccc5c2cc(c(O)c(c2)C=Nc2c(cc(c4c5Oc6c(C(c5ccc4)(C)C)cccc6c4cc(c(O)c(c4)C=Nc4c(cc3cc4C(C)C)C(C)C)C)cc2C(C)C)C(C)C)C)cc1C(C)C)C(C)C)C)(C)C.C1CCCCC1
• Title of publication: Macrocyclic Trinuclear Nickel Phenoxyimine Catalysts for High-Temperature Polymerization of Ethylene and Isospecific Polymerization of Propylene
• Authors of publication: Chen, Zhongtao; Zhao, Xiangxiang; Gong, Xinyi; Xu, Di; Ma, Yuguo
• Journal of publication: Macromolecules
• Year of publication: 2017
• Journal volume: 50
• Journal issue: 17
• Pages of publication: 6561
• a: 20.4648 ± 0.0008 Å
• b: 20.4648 ± 0.0008 Å
• c: 73.392 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 26619.2 ± 1.8 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1288
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No