Crystallography Open Database

Information card for entry 1518945

Preview

Coordinates	1518945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 Cl O2 Ti
Calculated formula	C14 H15 Cl O2 Ti
SMILES	[Ti]123456789(Cl)(OC(=O)C([c]%101[cH]2[cH]3[cH]4[cH]5%10)(C)C)[cH]1[cH]6[cH]7[cH]8[cH]91
Title of publication	Ether-Substituted Group 4 Metallocene Complexes: Cytostatic Effects and Applications in Ethylene Polymerization
Authors of publication	Ceballos-Torres, Jesús; Prashar, Sanjiv; Fajardo, Mariano; Chicca, Andrea; Gertsch, Jürg; Pinar, Ana B.; Gómez-Ruiz, Santiago
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	11
Pages of publication	2522
a	6.5 ± 0.0002 Å
b	14.86 ± 0.0005 Å
c	13.979 ± 0.0005 Å
α	90°
β	101.328 ± 0.004°
γ	90°
Cell volume	1323.93 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1011
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
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.	1518945.cif
154757	2015-09-06	cif/ Updating files of 1518944, 1518945 Original log message: Adding full bibliography for 1518944--1518945.cif.	1518945.cif
134578	2015-04-02	cif/ Adding structures of 1518944, 1518945 via cif-deposit CGI script.	1518945.cif