Crystallography Open Database

Information card for entry 8000138

Preview

Coordinates	8000138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 Cl N2 O Ti
Calculated formula	C22 H27 Cl N2 O Ti
SMILES	[Ti]12345(Cl)(n6cccc6CN1c1ccc(OC)cc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Olefin Polymerization Catalyst Derived by Activation of a Neutral Monoalkyl Titanium Complex with an Aminopyrrole Ligand Using Triisobutylaluminum and Trityl Borate
Authors of publication	Yasumoto, Takahiro; Yamagata, Tsuneaki; Mashima, Kazushi
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	8
Pages of publication	1030
a	7.351 ± 0.004 Å
b	22.339 ± 0.014 Å
c	24.788 ± 0.012 Å
α	90°
β	92.31 ± 0.04°
γ	90°
Cell volume	4067 ± 4 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1817
Residual factor for significantly intense reflections	0.1493
Weighted residual factors for significantly intense reflections	0.3935
Weighted residual factors for all reflections included in the refinement	0.4082
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
176728 (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 8.	8000138.cif
171447	2015-12-11	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with placeholder values from multiple entries.	8000138.cif
94286	2014-01-22	cif/ Adding structures of 8000138 via cif-deposit CGI script.	8000138.cif