Crystallography Open Database

Information card for entry 1547542

Preview

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 Å³
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 F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1547542.html