Crystallography Open Database

Information card for entry 4325092

Preview

Coordinates	4325092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H65 Cl N2 O Ti
Calculated formula	C50 H65 Cl N2 O Ti
SMILES	c1(cc(cc(c1c1cccc2[n]1[Ti](Cc1ccccc1)(Cc1ccccc1)(N2c1c(cccc1C(C)C)C(C)C)OCCCCCl)C(C)C)C(C)C)C(C)C
Title of publication	Highly Active Titanium-Based Olefin Polymerization Catalysts Bearing Bulky Aminopyridinato Ligands
Authors of publication	Awal Noor; Winfried P. Kretschmer; Germund Glatz; Rhett Kempe
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4598 - 4606
a	11.034 ± 0.001 Å
b	20.361 ± 0.001 Å
c	20.407 ± 0.001 Å
α	90°
β	96.583 ± 0.008°
γ	90°
Cell volume	4554.5 ± 0.5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
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	0.1241
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.1858
Weighted residual factors for all reflections included in the refinement	0.2002
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179353 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/50.	4325092.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325092.cif
43544	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325092 via cif-deposit CGI script.	4325092.cif