Crystallography Open Database

Information card for entry 4516800

Preview

Coordinates	4516800.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(SO2)-FI2-OMe2
Formula	C28 H25 N O5 S
Calculated formula	C30 H31 N O6 S
SMILES	S(=O)(=O)(c1c(/[NH+]=C/c2c([O-])c3c(O)c(ccc3cc2)C(OC)OC)cccc1)c1ccc(C(C)(C)C)cc1
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	20.2492 ± 0.0005 Å
b	8.0522 ± 0.0002 Å
c	31.5344 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5141.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.04 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239549 (current)	2019-11-24	cif/ Adding structures of 4516800 via cif-deposit CGI script.	4516800.cif