Crystallography Open Database

Information card for entry 4328234

Preview

Coordinates	4328234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 N2 O4 Ti
Calculated formula	C38 H36 N2 O4 Ti
SMILES	c12ccc(cc1C=[N]1c3ccccc3[N]3=Cc4cc(ccc4O[Ti]13(O2)(Oc1c(cccc1C)C)Oc1c(cccc1C)C)C)C
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	13.1517 ± 0.0009 Å
b	14.2807 ± 0.001 Å
c	16.9892 ± 0.0011 Å
α	90°
β	100.437 ± 0.001°
γ	90°
Cell volume	3138 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
179385 (current)	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.	4328234.cif
77184	2013-03-24	cif/ Adding structures of 4328234 via cif-deposit CGI script.	4328234.cif