Crystallography Open Database

Information card for entry 1556085

Preview

Coordinates	1556085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N O4 S
Calculated formula	C22 H17 N O4 S
SMILES	c1c(cc(N2c3ccccc3Sc3c2cccc3)cc1C(=O)OC)C(=O)OC
Title of publication	Persistent organic room temperature phosphorescence: what is the role of molecular dimers?
Authors of publication	Wang, Yunsheng; Yang, Jie; Tian, Yu; Fang, Manman; Liao, Qiuyan; Wang, Liwei; Hu, Wenping; Tang, Ben Zhong; Li, Zhen
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	3
Pages of publication	833 - 838
a	6.6807 ± 0.0002 Å
b	19.9408 ± 0.0007 Å
c	14.2683 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1900.8 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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

Version history

Revision	Date	Message	Files
257427 (current)	2020-10-06	cif/ Updating files of 1556084, 1556085 Original log message: Adding full bibliography for 1556084--1556085.cif.	1556085.cif
247651	2020-02-04	cif/ Updating files of 1556084, 1556085 Original log message: Adding full bibliography for 1556084--1556085.cif.	1556085.cif
242567	2019-11-26	cif/ Adding structures of 1556084, 1556085 via cif-deposit CGI script.	1556085.cif