Crystallography Open Database

Information card for entry 4067893

Preview

Coordinates	4067893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H56 O Zr
Calculated formula	C60 H56 O Zr
SMILES	[Zr]1234(Oc5c(c(cc(c5c5ccccc5)c5ccccc5)c5ccccc5)c5ccccc5)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(Cc1ccccc1)Cc1ccccc1.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	9.7276 ± 0.0002 Å
b	11.2587 ± 0.0002 Å
c	21.964 ± 0.0005 Å
α	78.6497 ± 0.0007°
β	87.4688 ± 0.0007°
γ	84.6684 ± 0.0008°
Cell volume	2347.43 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	4067893.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067893.cif
38021	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067893, 4067894 via cif-deposit CGI script.	4067893.cif