Crystallography Open Database

Information card for entry 1552283

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Structure parameters

Formula	C30 H36 O6 S8
Calculated formula	C30 H36 O6 S8
SMILES	C12=C(SCCOc3cc4ccccc4cc3OCCOCCOCCOCCOCCS1)SC(=C1SC(=C(S1)SC)SC)S2
Title of publication	Chiroptical inversion of a planar chiral redox-switchable rotaxane
Authors of publication	Gaedke, Marius; Witte, Felix; Anhäuser, Jana; Hupatz, Henrik; Schröder, Hendrik V.; Valkonen, Arto; Rissanen, Kari; Lützen, Arne; Paulus, Beate; Schalley, Christoph A.
Journal of publication	Chemical Science
Year of publication	2019
a	25.1361 ± 0.0006 Å
b	5.0949 ± 0.0001 Å
c	30.6018 ± 0.0009 Å
α	90°
β	109.649 ± 0.002°
γ	90°
Cell volume	3690.84 ± 0.16 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
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	0.1606
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552283.cif
217988	2019-09-05	cif/ Adding structures of 1552283 via cif-deposit CGI script.	1552283.cif