Crystallography Open Database

Information card for entry 4116218

Preview

Coordinates	4116218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C117 H160 N4 O4 Zr2
Calculated formula	C117 H160 N4 O4 Zr2
SMILES	[Zr]123([N](Cc4c(O3)c(cc(c4)C(C)(C)C)C(C)(C)C)(CC[N]1(Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)C)C)(Cc1ccccc1)Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
Title of publication	Isospecific Living Polymerization of 1-Hexene by a Readily Available Nonmetallocene C2-Symmetrical Zirconium Catalyst
Authors of publication	Edit Y. Tshuva; Israel Goldberg; Moshe Kol
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	10706 - 10707
a	31.008 ± 0.0005 Å
b	11.92 ± 0.0003 Å
c	29.791 ± 0.0007 Å
α	90°
β	107.994 ± 0.0013°
γ	90°
Cell volume	10472.6 ± 0.4 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0852
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178933 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/62.	4116218.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116218.cif
70799	2013-01-05	cif/ Adding structures of 4116218 via cif-deposit CGI script.	4116218.cif