Crystallography Open Database

Information card for entry 1564696

Preview

Coordinates	1564696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H11 N S2
Calculated formula	C18 H11 N S2
SMILES	S1c2c(Sc3c1cc1c([nH]c4c1cccc4)c3)cccc2
Title of publication	Boosting Purely Organic Room-Temperature Phosphorescence Performance through Host-Guest Strategy
Authors of publication	Li, Mengke; Cai, Xinyi; Chen, Zijian; Liu, Kunkun; Qiu, Weidong; Xie, Wentao; Wang, Liangying; Su, Shi-Jian
Journal of publication	Chemical Science
Year of publication	2021
a	6.1703 ± 0.0003 Å
b	7.5854 ± 0.0005 Å
c	28.631 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1340.05 ± 0.13 Å³
Cell temperature	119.99 ± 0.13 K
Ambient diffraction temperature	119.99 ± 0.13 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.171
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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