Crystallography Open Database

Information card for entry 4328238

Preview

Coordinates	4328238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 Br2 N2 O5 Ti
Calculated formula	C44 H40 Br2 N2 O5 Ti
SMILES	Brc1cccc2C=[N]3c4c(cccc4)[N]4=Cc5c(c(Br)ccc5)O[Ti]34(Oc12)(Oc1c(cccc1C)C)Oc1c(cccc1C)C.c1(c(cccc1C)C)O
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	11.6729 ± 0.0011 Å
b	19.9513 ± 0.0019 Å
c	17.2929 ± 0.0017 Å
α	90°
β	105.846 ± 0.002°
γ	90°
Cell volume	3874.3 ± 0.6 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	6
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	0.0573
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4328238.cif
77188	2013-03-24	cif/ Adding structures of 4328238 via cif-deposit CGI script.	4328238.cif