Crystallography Open Database

Information card for entry 1550021

Preview

Coordinates	1550021.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3M
Formula	C27 H23 N O2 S
Calculated formula	C27 H23 N O2 S
SMILES	S(=O)(=O)(c1ccc(n2c3c(c4c2cccc4)cccc3)cc1)c1c(cc(cc1C)C)C
Title of publication	Methylation-effect in Prolonging the Pure Organic Room Temperature Phosphorescence Lifetime
Authors of publication	Mao, Zhu; Yang, Zhan; Fan, Zhenguo; Ubba, Eethamukkala; Li, Wenlang; Li, Yang; Zhao, Juan; Yang, Zhiyong; Aldred, Matthew Phillip; Chi, Zhenguo
Journal of publication	Chemical Science
Year of publication	2018
a	21.0963 ± 0.0007 Å
b	12.9096 ± 0.0003 Å
c	15.8774 ± 0.0004 Å
α	90°
β	101.148 ± 0.003°
γ	90°
Cell volume	4242.5 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
211352 (current)	2018-10-09	cif/ Adding structures of 1550020, 1550021 via cif-deposit CGI script.	1550021.cif