Crystallography Open Database

Information card for entry 1544443

Preview

Coordinates	1544443.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SHB2t
Formula	C24 H16 O2 S2
Calculated formula	C24 H16 O2 S2
SMILES	s1c2c(cccc2)c2c1c(c1ccc(S(=O)(=O)c3ccccc3)cc1)ccc2
Title of publication	White-light emission from a single heavy atom-free molecule with room temperature phosphorescence, mechanochromism and thermochromism
Authors of publication	Xu, Bingjia; Wu, Haozhong; Chen, Junru; Yang, Zhan; Yang, Zhiyong; Wu, Yuan-Chun; Zhang, Yi; Jin, Chongjun; Lu, Po-Yen; Chi, Zhenguo; Liu, Siwei; Xu, Jiarui; Aldred, Matthew
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	1909
a	9.6533 ± 0.0002 Å
b	13.2733 ± 0.0003 Å
c	15.1062 ± 0.0003 Å
α	90°
β	90.485 ± 0.002°
γ	90°
Cell volume	1935.51 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193734 (current)	2017-03-05	cif/ Updating files of 1544443, 1544444 Original log message: Adding full bibliography for 1544443--1544444.cif.	1544443.cif
187754	2016-11-02	cif/ Adding structures of 1544443, 1544444 via cif-deposit CGI script.	1544443.cif