Crystallography Open Database

Information card for entry 7234651

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Coordinates	7234651.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,3,6,8-Tetramethylthiopyrene
Chemical name	Pyrene, 1,3,6,8-tetrakis(methylthio)-
Formula	C44 H34 S4
Calculated formula	C44 H34 S4
Title of publication	Tetraaryl pyrenes: photophysical properties, computational studies, crystal structures, and application in OLEDs
Authors of publication	Tarek H. El-Assaad; Manuel Auer; Raul Castaneda; Kassem M. Hallal; Fadi M. Jradi; Lorenzo Mosca; Rony S. Khnayzer; Digambara Patra; Tatiana V. Timofeeva; Jean-Luc Bredas; Emil J. W. List-Kratochvil; Brigitte Wex; Bilal R. Kaafarani
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	3041 - 3058
a	16.4099 ± 0.0017 Å
b	6.9907 ± 0.0007 Å
c	16.3466 ± 0.0017 Å
α	90°
β	114.88 ± 0.001°
γ	90°
Cell volume	1701.2 ± 0.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
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	0.1097
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219383 (current)	2019-10-16	cif/ Adding structures of 7234651, 7234652, 7234653, 7234654, 7234655, 7234656 via cif-deposit CGI script.	7234651.cif