Crystallography Open Database

Information card for entry 7235155

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Coordinates	7235155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H62 S8
Calculated formula	C52 H62 S8
Title of publication	The effect of hexyl side chains on molecular conformations, crystal packing, and charge transport of oligothiophenes
Authors of publication	Benjamin P. Cherniawski; Steven A. Lopez; Edmund K. Burnett; Ilhan Yavuz; Lei Zhang; Sean R. Parkin; Kendall N. Houk; Alejandro L. Briseno
Journal of publication	Journal of Materials Chemistry C
Year of publication	2017
Journal volume	5
Pages of publication	582 - 588
a	5.2285 ± 0.0003 Å
b	21.9986 ± 0.0015 Å
c	22.2284 ± 0.0014 Å
α	110.465 ± 0.004°
β	94.335 ± 0.004°
γ	93.072 ± 0.004°
Cell volume	2379.7 ± 0.3 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.1183
Residual factor for significantly intense reflections	0.0925
Weighted residual factors for significantly intense reflections	0.2147
Weighted residual factors for all reflections included in the refinement	0.234
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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