Crystallography Open Database

Information card for entry 1501784

Preview

Coordinates	1501784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 Cl2 N2 Ti
Calculated formula	C14 H20 Cl2 N2 Ti
SMILES	[Ti]12345(Cl)(Cl)([n]6n1c(cc6C(C)C)C(C)C)[cH]1[cH]5[cH]4[cH]3[cH]21
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	12.4924 ± 0.0002 Å
b	15.1082 ± 0.0003 Å
c	25.6216 ± 0.0005 Å
α	90°
β	96.8486 ± 0.0007°
γ	90°
Cell volume	4801.26 ± 0.15 Å³
Cell temperature	123.1 K
Ambient diffraction temperature	123.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1501784.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501784.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501784.cif
35140	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501784, 1501785, 1501786, 1501787, 1501788 via cif-deposit CGI script.	1501784.cif