Crystallography Open Database

Information card for entry 1516111

Preview

Coordinates	1516111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 N2 O Zr
Calculated formula	C46 H48 N2 O Zr
SMILES	[Zr]12(Oc3c(cc(cc3c3[n]1c(ccc3)c1ccccc1N2Cc1ccccc1)C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
Title of publication	Investigations into Asymmetric Post-Metallocene Group 4 Complexes for the Synthesis of Highly Regioirregular Polypropylene
Authors of publication	Klet, Rachel C.; Theriault, Curt N.; Klosin, Jerzy; Labinger, Jay A.; Bercaw, John E.
Journal of publication	Macromolecules
Year of publication	2014
Journal volume	47
Journal issue	10
Pages of publication	3317
a	11.0188 ± 0.0004 Å
b	13.6909 ± 0.0005 Å
c	15.087 ± 0.0006 Å
α	64.169 ± 0.002°
β	68.942 ± 0.002°
γ	75.522 ± 0.002°
Cell volume	1899.9 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.245
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516111.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	1516111.cif
113809	2014-05-15	cif/ Adding structures of 1516111 via cif-deposit CGI script.	1516111.cif