Crystallography Open Database

Information card for entry 4514003

Preview

Coordinates	4514003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H50 Ni O5 P2 S Si
Calculated formula	C53 H50 Ni O5 P2 S Si
SMILES	[Ni]1(OS(=O)(=O)c2c([P]1(c1ccccc1c1c(OC)cccc1OC)c1ccccc1)cccc2[Si](C)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Rational Design of High-Performance Phosphine Sulfonate Nickel Catalysts for Ethylene Polymerization and Copolymerization with Polar Monomers
Authors of publication	Chen, Min; Chen, Changle
Journal of publication	ACS Catalysis
Year of publication	2017
Pages of publication	1308
a	12.3423 ± 0.0011 Å
b	19.324 ± 0.0017 Å
c	21.3802 ± 0.0019 Å
α	88.813 ± 0.002°
β	82.852 ± 0.002°
γ	76.64 ± 0.001°
Cell volume	4922.5 ± 0.8 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	0.1199
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190667 (current)	2017-01-19	cif/ Adding structures of 4514003 via cif-deposit CGI script.	4514003.cif