Crystallography Open Database

Information card for entry 1556307

Preview

Coordinates	1556307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.5 H50 Cl5 Fe N3 S2
Calculated formula	C44.5 H50 Cl5 Fe N3 S2
SMILES	c12cccc3C(=[N]([Fe]([n]23)([N](=C1Sc1ccccc1)c1c(cccc1C(C)C)C(C)C)(Cl)Cl)c1c(cccc1C(C)C)C(C)C)Sc1ccccc1.C(Cl)Cl.C(Cl)Cl
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	34.005 ± 0.003 Å
b	10.0092 ± 0.0011 Å
c	27.105 ± 0.003 Å
α	90°
β	94.482 ± 0.007°
γ	90°
Cell volume	9197.3 ± 1.7 Å³
Cell temperature	183 K
Ambient diffraction temperature	183 K
Number of distinct elements	6
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	0.1005
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
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.	1556307.cif