Crystallography Open Database

Information card for entry 1505793

Preview

Coordinates	1505793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 Cl2 N2 O2 Zr
Calculated formula	C32 H44 Cl2 N2 O2 Zr
SMILES	[Zr]12(Cl)(Cl)(Oc3c(C(C)(C)C)cc(cc3C=[N]1C1CCC1)C)Oc1c(C=[N]2C2CCC2)cc(cc1C(C)(C)C)C
Title of publication	Phenoxycycloalkylimine Ligated Zirconium Complexes for Ethylene Polymerization: Formation of Vinyl-Terminated Low Molecular Weight Polyethylenes with High Efficiency
Authors of publication	Terao, Hiroshi; Ishii, Sei-ichi; Saito, Junji; Matsuura, Sadahiko; Mitani, Makoto; Nagai, Naoshi; Tanaka, Hidetsugu; Fujita, Terunori
Journal of publication	Macromolecules
Year of publication	2006
Journal volume	39
Journal issue	25
Pages of publication	8584
a	25.502 ± 0.003 Å
b	7.851 ± 0.001 Å
c	16.882 ± 0.003 Å
α	90°
β	102.4 ± 0.01°
γ	90°
Cell volume	3301.2 ± 0.8 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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	0.0286
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0292
Weighted residual factors for all reflections included in the refinement	0.0292
Goodness-of-fit parameter for all reflections included in the refinement	1.897
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
134271 (current)	2015-03-23	cif/1/50/ (antanas@echidna.ibt.lt) Fixing several tag names for CIFs 1505793, 1505794.	1505793.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505793.cif
47742	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505793, 1505794, 1505795 via cif-deposit CGI script.	1505793.cif