Crystallography Open Database

Information card for entry 1556304

Preview

Coordinates	1556304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H43 Br2 N3 Ni O S2
Calculated formula	C41 H43 Br2 N3 Ni O S2
SMILES	[Ni]12(Br)(Br)[n]3c(cccc3C(=[N]2c2c(cc(cc2C)C)C)Sc2ccccc2)C(=[N]1c1c(cc(cc1C)C)C)Sc1ccccc1.O1CCCC1
Title of publication	The effect of imine-carbon substituents in bis(imino)pyridine-based ethylene polymerisation catalysts across the transition series
Authors of publication	Smit, Theo M.; Tomov, Atanas K.; Britovsek, George J. P.; Gibson, Vernon C.; White, Andrew J. P.; Williams, David J.
Journal of publication	Catalysis Science & Technology
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	643
a	17.54 ± 0.003 Å
b	20.405 ± 0.004 Å
c	22.23 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	7956 ± 3 Å³
Cell temperature	203 K
Ambient diffraction temperature	203 K
Number of distinct elements	7
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	0.1832
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.1878
Weighted residual factors for all reflections included in the refinement	0.2168
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
244205 (current)	2019-11-28	cif/ Adding structures of 1556297, 1556298, 1556299, 1556300, 1556301, 1556302, 1556303, 1556304, 1556305, 1556306, 1556307, 1556308 via cif-deposit CGI script.	1556304.cif