Crystallography Open Database

Information card for entry 1554224

Preview

Coordinates	1554224.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2'-bithianthrene
Formula	C24 H14 S4
Calculated formula	C24 H14 S4
SMILES	c12ccccc1Sc1ccc(cc1S2)c1c2c(ccc1)Sc1c(cccc1)S2
Title of publication	Efficient room-temperature phosphorescence based on a pure organic sulfur-containing heterocycle: folding-induced spin‒orbit coupling enhancement
Authors of publication	Liu, Haichao; Gao, Yu; Cao, Jungang; Li, Tingxuan; Wen, Yating; Ge, Yunpeng; Zhang, Lili; Pan, Guocui; Zhou, Tong; Yang, Bing
Journal of publication	Materials Chemistry Frontiers
Year of publication	2018
Journal volume	2
Journal issue	10
Pages of publication	1853
a	23.376 ± 0.005 Å
b	6.0798 ± 0.0012 Å
c	14.364 ± 0.003 Å
α	90°
β	99.514 ± 0.005°
γ	90°
Cell volume	2013.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0923
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1233
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237037 (current)	2019-11-24	cif/ Adding structures of 1554223, 1554224, 1554225 via cif-deposit CGI script.	1554224.cif