Crystallography Open Database

Information card for entry 7019029

7019028 << 7019029 >> 7019030

Preview

Coordinates	7019029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H27 Cl2 Fe N3 S2
Calculated formula	C35 H27 Cl2 Fe N3 S2
SMILES	[Fe]12(Cl)(Cl)[n]3c(cccc3C3=[N]2C(CS3)(c2ccccc2)c2ccccc2)C2=[N]1C(CS2)(c1ccccc1)c1ccccc1
Title of publication	Thio-Pybox and Thio-Phebox complexes of chromium, iron, cobalt and nickel and their application in ethylene and butadiene polymerisation catalysis
Authors of publication	Nobbs, James D.; Tomov, Atanas K.; Cariou, Renan; Gibson, Vernon C.; White, Andrew J. P.; Britovsek, George J. P.
Journal of publication	Dalton Transactions
Year of publication	2012
Journal volume	41
Journal issue	19
Pages of publication	5949
a	12.66754 ± 0.00008 Å
b	15.12678 ± 0.00008 Å
c	16.74135 ± 0.0001 Å
α	90°
β	109.61 ± 0.0007°
γ	90°
Cell volume	3021.89 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
179894 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/90.	7019029.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019029.cif
56028	2012-05-08	cif/ Adding structures of 7019025, 7019026, 7019027, 7019028, 7019029, 7019030, 7019031, 7019032, 7019033 via cif-deposit CGI script.	7019029.cif