Crystallography Open Database

Information card for entry 4329056

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Structure parameters

Formula	C84 H66 N6 O15 S6 Ti3
Calculated formula	C84 H66 N6 O15 S6 Ti3
SMILES	c12ccccc1SSc1c([N]3=Cc4cc(OC)ccc4O[Ti]453([N]2=Cc2cc(OC)ccc2O4)O[Ti]234([N](c6ccccc6SSc6ccccc6[N]2=Cc2cc(OC)ccc2O4)=Cc2cc(OC)ccc2O3)O[Ti]234([N](c6ccccc6SSc6ccccc6[N]2=Cc2cc(OC)ccc2O4)=Cc2cc(OC)ccc2O3)O5)cccc1
Title of publication	Titanium(IV) Complexes of Disulfide-Linked Schiff Bases
Authors of publication	Alberto Donzelli; Imir Metushi; Pierre G. Potvin
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5138 - 5145
a	21.2378 ± 0.0003 Å
b	21.2378 ± 0.0003 Å
c	31.7593 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	12405.7 ± 0.4 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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