Crystallography Open Database

Information card for entry 4515131

Preview

Coordinates	4515131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 S10
Calculated formula	C32 H28 S10
SMILES	S1c2sc(cc2)c2sc(cc2)c2sc(SCCCCSc3sc(cc3)c3sc(cc3)c3sc(SCCCC1)cc3)cc2
Title of publication	Synthesis of Tetrathia-Oligothiophene Macrocycles.
Authors of publication	Press, David J.; Gendy, Chris; Pasalkar, Samruddhi; Schechtel, Shauna; Heyne, Belinda; Sutherland, Todd C.
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	2
Pages of publication	3405 - 3408
a	8.171 ± 0.0003 Å
b	18.163 ± 0.0008 Å
c	33.575 ± 0.0004 Å
α	100.16°
β	92.47°
γ	98.58°
Cell volume	4837.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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