Crystallography Open Database

Information card for entry 4328236

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Structure parameters

Formula	C52 H64 N2 O4 Ti
Calculated formula	C52 H64 N2 O4 Ti
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	13.6563 ± 0.001 Å
b	18.7494 ± 0.0014 Å
c	18.5422 ± 0.0013 Å
α	90°
β	99.331 ± 0.001°
γ	90°
Cell volume	4684.9 ± 0.6 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1351
Residual factor for significantly intense reflections	0.1028
Weighted residual factors for significantly intense reflections	0.1846
Weighted residual factors for all reflections included in the refinement	0.197
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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
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.	4328236.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.	4328236.cif
77186	2013-03-24	cif/ Adding structures of 4328236 via cif-deposit CGI script.	4328236.cif