Crystallography Open Database

Information card for entry 1501785

Preview

Coordinates	1501785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H11 Cl2 N2 Ti
Calculated formula	C20 H11 Cl2 N2 Ti
SMILES	[Ti]12345(Cl)(Cl)([n]6n1c(cc6c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
Title of publication	Olefin Polymerization by Half-Titanocenes Containing η2-Pyrazolato Ligands−MAO Catalyst Systems
Authors of publication	Nomura, Kotohiro; Fukuda, Hiroya; Katao, Shohei; Fujiki, Michiya; Kim, Hyun Joon; Kim, Dong-Hyun; Saeed, Irfan
Journal of publication	Macromolecules
Year of publication	2011
Journal volume	44
Journal issue	7
Pages of publication	1986
a	14.606 ± 0.0003 Å
b	12.1974 ± 0.0003 Å
c	20.733 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3693.69 ± 0.14 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1501785.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501785.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501785.cif
35140	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501784, 1501785, 1501786, 1501787, 1501788 via cif-deposit CGI script.	1501785.cif