Crystallography Open Database

Information card for entry 1505794

Preview

Coordinates	1505794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H48 Cl2 N2 O2 Zr
Calculated formula	C34 H48 Cl2 N2 O2 Zr
SMILES	[Zr]12(Cl)(Cl)(Oc3c(C(C)(C)C)cccc3C=[N]1C1CCCCC1)Oc1c(cccc1C=[N]2C1CCCCC1)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	23.367 ± 0.002 Å
b	23.367 ± 0.002 Å
c	14.368 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7845.2 ± 1.4 Å³
Cell temperature	233.2 K
Ambient diffraction temperature	233.2 K
Number of distinct elements	6
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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.	1505794.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505794.cif
47742	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505793, 1505794, 1505795 via cif-deposit CGI script.	1505794.cif