Crystallography Open Database

Information card for entry 7004615

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Structure parameters

Formula	C31 H21 Cl3 N6 S2
Calculated formula	C31 H21 Cl3 N6 S2
SMILES	S(Sc1nc(ccc1)c1nc(ccc1)c1ncccc1)c1nc(c2nc(c3ncccc3)ccc2)ccc1.ClC(Cl)Cl
Title of publication	Metal-mediated thiol‒disulfide interconversion—a new tool for metallosupramolecular chemistry
Authors of publication	Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Price, Jason R.; Schaffner, Silvia
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	29
Pages of publication	3795 - 3797
a	9.6325 ± 0.0002 Å
b	10.7171 ± 0.0002 Å
c	15.9526 ± 0.0004 Å
α	94.562 ± 0.001°
β	106.788 ± 0.001°
γ	110.221 ± 0.001°
Cell volume	1449.68 ± 0.06 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0568
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for all reflections	0.0676
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.0516
Goodness-of-fit parameter for all reflections included in the refinement	1.0506
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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