Crystallography Open Database

Information card for entry 1574424

Preview

Coordinates	1574424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 S2
Calculated formula	C26 H16 S2
SMILES	S1c2c(cccc2Sc2c1cccc2)c1c2ccccc2c2c(c1)cccc2
Title of publication	Tuning Intramolecular Charge Transfer and Suppressing Rotations in Thianthrene Derivatives for Enhancement of Room-Temperature Phosphorescence
Authors of publication	Zeng, Huiwen; Li, Hualiu; Zhen, Peng; Zhou, Jiadong; Xu, Bingjia; Shi, Guang; Zhang, Yujian; Chi, Zhenguo; Liu, Cong
Journal of publication	Chemical Science
Year of publication	2025
a	7.8218 ± 0.0005 Å
b	8.1282 ± 0.0005 Å
c	16.4591 ± 0.001 Å
α	84.174 ± 0.002°
β	77.024 ± 0.002°
γ	63.829 ± 0.002°
Cell volume	915.16 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
299339 (current)	2025-04-22	cif/ Adding structures of 1574423, 1574424, 1574425, 1574426 via cif-deposit CGI script.	1574424.cif