Crystallography Open Database

Information card for entry 4516799

Preview

Coordinates	4516799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H34 N Ni O3 P S
Calculated formula	C27 H34 N Ni O3 P S
SMILES	[Ni]1(Oc2c(cccc2C=[N]1c1ccccc1S(=O)(=O)c1ccccc1)C(C)(C)C)([P](C)(C)C)C
Title of publication	Ligand-Unsymmetrical Phenoxyiminato Dinickel Catalyst for High Molecular Weight Long-Chain Branched Polyethylenes
Authors of publication	Shu, Dongxu; Mouat, Aidan R.; Stephenson, Casey J.; Invergo, Anna M.; Delferro, Massimiliano; Marks, Tobin J.
Journal of publication	ACS Macro Letters
Year of publication	2015
Journal volume	4
Journal issue	11
Pages of publication	1297
a	19.66 ± 0.0008 Å
b	12.3532 ± 0.0005 Å
c	21.83 ± 0.0009 Å
α	90°
β	97.852 ± 0.003°
γ	90°
Cell volume	5252 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239547 (current)	2019-11-24	cif/ Adding structures of 4516799 via cif-deposit CGI script.	4516799.cif