Crystallography Open Database

Information card for entry 2238818

Preview

Coordinates	2238818.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Di-μ-oxido-bis({2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}titanium(IV)) chloroform disolvate
Formula	C34 H30 Cl6 N4 O6 Ti2
Calculated formula	C34 H30 Cl6 N4 O6 Ti2
SMILES	C(Cl)(Cl)Cl.[N]12=Cc3c(O[Ti]451([N](=Cc1c(O4)cccc1)CC2)O[Ti]124([N](=Cc6c(O2)cccc6)CC[N]1=Cc1c(O4)cccc1)O5)cccc3.C(Cl)(Cl)Cl
Title of publication	Di-μ-oxido-bis({2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}titanium(IV)) chloroform disolvate
Authors of publication	Zaitsev, Kirill V.; Karlov, Sergey S.; Zaitseva, Galina S.; Lermontova, Elmira Kh.; Churakov, Andrei V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	m626 - m627
a	8.8115 ± 0.001 Å
b	11.4587 ± 0.0013 Å
c	18.785 ± 0.002 Å
α	90°
β	98.226 ± 0.002°
γ	90°
Cell volume	1877.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0393
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238818.cif
91237	2013-12-09	cif/ Adding structures of 2238818 via cif-deposit CGI script.	2238818.cif