Crystallography Open Database

Information card for entry 1516112

Preview

Coordinates	1516112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.83 H46.32 Cl2.34 N2 O Ti
Calculated formula	C36.828 H46.32 Cl2.336 N2 O Ti
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	10.387 ± 0.002 Å
b	15.918 ± 0.004 Å
c	21.74 ± 0.005 Å
α	76.406 ± 0.005°
β	79.036 ± 0.005°
γ	87.948 ± 0.005°
Cell volume	3429.9 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0559
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1516112.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	1516112.cif
113810	2014-05-15	cif/ Adding structures of 1516112 via cif-deposit CGI script.	1516112.cif