Crystallography Open Database

Information card for entry 4328237

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Structure parameters

Formula	C38 H36 N2 O6 Ti
Calculated formula	C38 H36 N2 O6 Ti
SMILES	c12c(cccc1C=[N]1c3ccccc3[N]3=Cc4cccc(c4O[Ti]13(O2)(Oc1c(cccc1C)C)Oc1c(cccc1C)C)OC)OC
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	13.372 ± 0.001 Å
b	23.313 ± 0.004 Å
c	12.053 ± 0.002 Å
α	90°
β	117.448 ± 0.003°
γ	90°
Cell volume	3334.4 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4328237.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.	4328237.cif
77187	2013-03-24	cif/ Adding structures of 4328237 via cif-deposit CGI script.	4328237.cif