Crystallography Open Database

Information card for entry 4109113

Preview

Coordinates	4109113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H41 Cl Cr N O
Calculated formula	C31 H41 Cl Cr N O
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Cr]12345(Oc2c(C=[N]1c1ccccc1)cc(cc2C(C)(C)C)C(C)(C)C)Cl)C)C)C)C
Title of publication	Highly Active Half-Metallocene Chromium(III) Catalysts for Ethylene Polymerization Activated by Trialkylaluminum
Authors of publication	Tieqi Xu; Ying Mu; Wei Gao; Jianguo Ni; Ling Ye; Yanchun Tao
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2236 - 2237
a	13.117 ± 0.004 Å
b	11.47 ± 0.004 Å
c	20.571 ± 0.008 Å
α	90°
β	106.435 ± 0.011°
γ	90°
Cell volume	2968.5 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1466
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
178837 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109113.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109113.cif
57867	2012-05-23	cif/ Adding structures of 4109113 via cif-deposit CGI script.	4109113.cif