Crystallography Open Database

Information card for entry 1548060

Preview

Coordinates	1548060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H50 Ni O5 P2 S
Calculated formula	C54 H50 Ni O5 P2 S
SMILES	[Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2c(S(=O)(=O)O1)cccc2)(c1c(cccc1)c1c(OC(C)C)cccc1OC(C)C)c1ccccc1)c1ccccc1
Title of publication	Phosphine-sulfonate-based Nickel Catalysts: Ethylene Polymerization and Copolymerization with Polar-functionalized Norbornenes
Authors of publication	Song, Guangzhi; Pang, Wen-Min; Li, Weimin; Chen, Min; Chen, Changle
Journal of publication	Polymer Chemistry
Year of publication	2017
a	20.5636 ± 0.0016 Å
b	12.4414 ± 0.0007 Å
c	20.1995 ± 0.0014 Å
α	90°
β	113.317 ± 0.003°
γ	90°
Cell volume	4745.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1367
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.157
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203215 (current)	2017-11-15	cif/ Adding structures of 1548058, 1548059, 1548060 via cif-deposit CGI script.	1548060.cif