Crystallography Open Database

Information card for entry 4067894

Preview

Coordinates	4067894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H39 Cl2 O Zr
Calculated formula	C43 H39 Cl2 O Zr
SMILES	[Zr]1234(Cl)(Cl)(Oc5c(c(cc(c5c5ccccc5)c5ccccc5)c5ccccc5)c5ccccc5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.c1ccccc1
Title of publication	Structure‒Activity Correlation for Relative Chain Initiation to Propagation Rates in Single-Site Olefin Polymerization Catalysis
Authors of publication	Manz, Thomas A.; Caruthers, James M.; Sharma, Shalini; Phomphrai, Khamphee; Thomson, Kendall T.; Delgass, W. Nicholas; Abu-Omar, Mahdi M.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	2
Pages of publication	602
a	10.9415 ± 0.0007 Å
b	27.5346 ± 0.0018 Å
c	12.2533 ± 0.0005 Å
α	90°
β	101.981 ± 0.004°
γ	90°
Cell volume	3611.1 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MO-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4067894.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067894.cif
38021	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067893, 4067894 via cif-deposit CGI script.	4067894.cif