Crystallography Open Database

Information card for entry 1565325

Preview

Coordinates	1565325.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-CzACN-SCer
Formula	C59 H42 N4 O4
Calculated formula	C59 H42 N4 O4
SMILES	O1c2c(Oc3c(c4c1ccc1c4cccc1)c1ccccc1cc3)c(c(n1c3ccccc3c3c1cccc3)c(N1c3c(C(c4c1cccc4)(C)C)cccc3)c2C#N)C#N.O(C(=O)C)CC
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	10.9114 ± 0.0003 Å
b	16.32 ± 0.0005 Å
c	26.1644 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4659.2 ± 0.2 Å³
Cell temperature	293.3 ± 0.4 K
Ambient diffraction temperature	293.3 ± 0.4 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	0.0793
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.1758
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
270750 (current)	2021-11-19	cif/ Adding structures of 1565323, 1565324, 1565325 via cif-deposit CGI script.	1565325.cif