Crystallography Open Database

Information card for entry 1517134

Preview

Coordinates	1517134.cif

Structure parameters

Formula	C65 H52 N2 O6 Ti
Calculated formula	C65 H52 N2 O6 Ti
SMILES	c12ccc3ccccc3c1c1c3ccccc3ccc1[N]1=Cc3ccccc3O[Ti]341([N](c1c(c5c(ccc6ccccc56)O3)c3ccccc3cc1)=Cc1ccccc1O4)O2.COCCOC.c1ccccc1C
Title of publication	Synthesis, structure, and catalytic activity of titanium complexes with chiral biaryl Schiff-base ligands
Authors of publication	Liang Chen; Ning Zhao; Qiuwen Wang; Guohua Hou; Haibin Song; Guofu Zi
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	402
Pages of publication	140 - 155
a	11.4507 ± 0.0009 Å
b	15.4651 ± 0.0013 Å
c	28.495 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5046.1 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1517134.cif
120401	2014-07-15	cif/ Adding structures of 1517134 via cif-deposit CGI script.	1517134.cif