Crystallography Open Database

Information card for entry 1505795

Preview

Coordinates	1505795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C124 H158 Cl4 N4 O5 Zr2
Calculated formula	C124 H144 Cl4 N4 O5 Zr2
SMILES	[Zr]12(Cl)(Cl)(Oc3c(cc(cc3C=[N]1[C@H]1CCCC[C@@H]1C)c1ccccc1)C13CC4CC(C3)CC(C1)C4)Oc1c(cc(c3ccccc3)cc1C13CC4CC(C3)CC(C1)C4)C=[N]2[C@H]1CCCC[C@@H]1C.[Zr]12(Cl)(Cl)(Oc3c(cc(cc3C=[N]1[C@H]1[C@H](C)CCCC1)c1ccccc1)C13CC4CC(C1)CC(C3)C4)Oc1c(cc(c3ccccc3)cc1C=[N]2[C@@H]1CCCC[C@H]1C)C12CC3CC(C2)CC(C1)C3.O(CC)CC
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	17.131 ± 0.004 Å
b	22.418 ± 0.005 Å
c	15.14 ± 0.003 Å
α	93.28 ± 0.02°
β	92.61 ± 0.02°
γ	72.34 ± 0.02°
Cell volume	5529 ± 2 Å³
Cell temperature	223.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1505795.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505795.cif
47742	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505793, 1505794, 1505795 via cif-deposit CGI script.	1505795.cif