Crystallography Open Database

Information card for entry 4068665

Preview

Coordinates	4068665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 Cl N O2 Ti
Calculated formula	C17 H22 Cl N O2 Ti
SMILES	[Ti]123456(Cl)([n]7c(CO1)cccc7CO2)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
Title of publication	Can Related Pyridine−Alkoxide Titanium Complexes Adopt Different Geometries? A Combined Experimental and Theoretical Study
Authors of publication	Fandos, Rosa; Gallego, Beatriz; López-Solera, María Isabel; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Terreros, Pilar; van Mourik, Tanja
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	5
Pages of publication	1329
a	14.4274 ± 0.001 Å
b	8.2811 ± 0.0005 Å
c	14.4114 ± 0.0008 Å
α	90°
β	109.024 ± 0.003°
γ	90°
Cell volume	1627.76 ± 0.18 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.106
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1792
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178576 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/86.	4068665.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068665.cif
39915	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068665, 4068666, 4068667, 4068668 via cif-deposit CGI script.	4068665.cif