Crystallography Open Database

Information card for entry 1505510

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Structure parameters

Formula	C28 H20 N2 O S8
Calculated formula	C28 H20 N2 O S8
SMILES	C1(SC2=C(S1)SCCS2)=C1c2ccccc2C(=C2SC(=C(S2)SCc2ccccn2)SCc2ccccn2)O1
Title of publication	An original redox-responsive ligand based on a pi-extended TTF framework.
Authors of publication	Dolder, Stefan; Liu, Shi-Xia; Le Derf, Franck; Sallé, Marc; Neels, Antonia; Decurtins, Silvio
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	19
Pages of publication	3753 - 3756
a	9.5558 ± 0.001 Å
b	12.2056 ± 0.001 Å
c	13.2116 ± 0.0011 Å
α	72.667 ± 0.007°
β	86.351 ± 0.008°
γ	72.532 ± 0.007°
Cell volume	1402.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	0.905
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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