Crystallography Open Database

Information card for entry 4328239

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Structure parameters

Formula	C29 H24 Cl2 N2 O4 Ti
Calculated formula	C29 H24 Cl2 N2 O4 Ti
SMILES	c12ccc(cc1C=[N]1c3ccccc3[N]3=Cc4cc(ccc4O[Ti]413(O2)Oc1ccccc1O4)C)C.C(Cl)Cl
Title of publication	Cytotoxicity and Hydrolysis of trans-Ti(IV) Complexes of Salen Ligands: Structure-Activity Relationship Studies
Authors of publication	Avia Tzubery; Edit Y. Tshuva
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1796 - 1804
a	8.877 ± 0.003 Å
b	9.769 ± 0.003 Å
c	16.796 ± 0.005 Å
α	93.968 ± 0.005°
β	104.301 ± 0.005°
γ	109.979 ± 0.005°
Cell volume	1307.5 ± 0.7 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328239.cif
179385	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/82.	4328239.cif
77189	2013-03-24	cif/ Adding structures of 4328239 via cif-deposit CGI script.	4328239.cif