Crystallography Open Database

Information card for entry 1546988

Preview

Coordinates	1546988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H70 Br2 F6 N2 Ni O2
Calculated formula	C80 H70 Br2 F6 N2 Ni O2
SMILES	Br[Ni]1(Br)[N](c2c(cc(c3c4Oc5c(c6ccc(cc6)C(F)(F)F)cccc5C(c4ccc3)(C)C)cc2C(C)C)C(C)C)=C2C(c3c4c2cccc4ccc3)=[N]1c1c(cc(c2c3Oc4c(C(c3ccc2)(C)C)cccc4c2ccc(C(F)(F)F)cc2)cc1C(C)C)C(C)C
Title of publication	Direct Synthesis of Thermoplastic Polyolefin Elastomers from Nickel-Catalyzed Ethylene Polymerization
Authors of publication	Lian, Kunbo; Zhu, Yun; Li, Weimin; Dai, Shengyu; Chen, Changle
Journal of publication	Macromolecules
Year of publication	2017
Journal volume	50
Journal issue	16
Pages of publication	6074
a	10.868 ± 0.005 Å
b	18.047 ± 0.005 Å
c	18.198 ± 0.005 Å
α	80.511 ± 0.005°
β	84.82 ± 0.005°
γ	80.357 ± 0.005°
Cell volume	3463 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.2361
Weighted residual factors for all reflections included in the refinement	0.2382
Goodness-of-fit parameter for all reflections included in the refinement	0.883
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200485 (current)	2017-09-12	cif/ Adding structures of 1546988 via cif-deposit CGI script.	1546988.cif