Crystallography Open Database

Information card for entry 7022117

Preview

Coordinates	7022117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H48 Cl2 N4 Zr
Calculated formula	C38 H48 Cl2 N4 Zr
SMILES	[Zr]123(Cl)(Cl)N([C@H]4CCCC[C@@H]4N1C(=CC(=[N]2c1c(cccc1C)C)C)C)C(C)=CC(C)=[N]3c1c(cccc1C)C.c1ccccc1.[Zr]123(Cl)(Cl)N([C@@H]4CCCC[C@H]4N1C(=CC(=[N]2c1c(cccc1C)C)C)C)C(C)=CC(C)=[N]3c1c(cccc1C)C.c1ccccc1
Title of publication	Exceptionally high lactide polymerization activity of zirconium complexes with bridged diketiminate ligands.
Authors of publication	El-Zoghbi, Ibrahim; Whitehorne, Todd J. J.; Schaper, Frank
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	25
Pages of publication	9376 - 9387
a	9.7217 ± 0.0004 Å
b	11.9708 ± 0.0005 Å
c	16.5433 ± 0.0007 Å
α	100.423 ± 0.002°
β	104.614 ± 0.002°
γ	96.408 ± 0.002°
Cell volume	1807.04 ± 0.13 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	0.915
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179926 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/21.	7022117.cif
89982	2013-11-17	cif/ Adding structures of 7022117, 7022118, 7022119, 7022120 via cif-deposit CGI script.	7022117.cif