Crystallography Open Database

Information card for entry 1565324

Preview

Coordinates	1565324.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R,S)-CzACN-SCrr
Formula	C56 H36 Cl2 N4 O2
Calculated formula	C56 H36 Cl2 N4 O2
SMILES	ClCCl.O1c2c(Oc3c(c4c1ccc1c4cccc1)c1c(cc3)cccc1)c(c(N1c3ccccc3C(c3c1cccc3)(C)C)c(n1c3c(c4c1cccc4)cccc3)c2C#N)C#N
Title of publication	Controlling the Thermally Activated Delayed Fluorescence of Axially Chiral Organic Emitters and Their Racemate for Information Encryption
Authors of publication	Xu, Bingjia; Song, Zicun; Zhang, Minmin; Zhang, Qingqing; Jiang, Long; Xu, Chao; Zhong, Lijun; Su, Changlin; Ban, Qiqi; Liu, Cong; Sun, Fengqiang; Zhang, Yi; Chi, Zhenguo; Zhao, Zujin; Shi, Guang
Journal of publication	Chemical Science
Year of publication	2021
a	25.1331 ± 0.0013 Å
b	8.9596 ± 0.0005 Å
c	19.2248 ± 0.0011 Å
α	90°
β	93.183 ± 0.003°
γ	90°
Cell volume	4322.4 ± 0.4 Å³
Cell temperature	149 ± 2 K
Ambient diffraction temperature	149 K
Number of distinct elements	5
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	0.146
Residual factor for significantly intense reflections	0.1095
Weighted residual factors for significantly intense reflections	0.2747
Weighted residual factors for all reflections included in the refinement	0.2956
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270750 (current)	2021-11-19	cif/ Adding structures of 1565323, 1565324, 1565325 via cif-deposit CGI script.	1565324.cif