Crystallography Open Database

Information card for entry 7053676

Preview

Coordinates	7053676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Cl Cr N O
Calculated formula	C21 H21 Cl Cr N O
SMILES	[Cr]12345([N](=Cc6c(O1)c(ccc6)c1ccccc1)C(C)C)(Cl)[cH]1[cH]2[cH]3[cH]4[cH]51
Title of publication	Synthesis, structures and ethylene polymerization behavior of half-metallocene chromium(iii) catalysts bearing salicylaldiminato ligands
Authors of publication	Sun, Mingtai; Mu, Ying; Wu, Qiaolin; Gao, Wei; Ye, Ling
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	12
Pages of publication	2979
a	12.378 ± 0.003 Å
b	16.829 ± 0.003 Å
c	17.805 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3708.9 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0409
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
180090 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/36.	7053676.cif
93751	2014-01-13	cif/ Adding structures of 7053673, 7053674, 7053675, 7053676, 7053677, 7053678 via cif-deposit CGI script.	7053676.cif