Crystallography Open Database

Information card for entry 4114371

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Structure parameters

Formula	C24 H8 Cl6 S6
Calculated formula	C24 H8 Cl6 S6
SMILES	Clc1scc(c1)c1cc(Cl)sc1c1sc(Cl)cc1c1cc(Cl)sc1c1sc(Cl)cc1c1cc(Cl)sc1
Title of publication	Helical Sexithiophenes: An Experimental and Theoretical Study Implicating the Alternating 2,2':3,3' Regioisomer as a Reliable Helical Motif
Authors of publication	Michael J. Marsella; Kunsang Yoon; Adah Almutairi; Sheraz K. Butt; Fook S. Tham
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13928 - 13929
a	11.5178 ± 0.0009 Å
b	21.9995 ± 0.0018 Å
c	11.0513 ± 0.0009 Å
α	90°
β	103.298 ± 0.002°
γ	90°
Cell volume	2725.2 ± 0.4 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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