Crystallography Open Database

Information card for entry 1565014

Preview

Coordinates	1565014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 N2 O4 S2
Calculated formula	C33 H30 N2 O4 S2
SMILES	S1(=O)(=O)c2cc(cc3S(=O)(=O)c4c(N(c5c1cc(c1ccc(cc1)C#N)cc5)c23)ccc(c4)C(C)(C)C)C(C)(C)C
Title of publication	Converting the molecular luminescence to ultralong room-temperature phosphorescence via excited states modulation on sulfone-containing heteroaromatics
Authors of publication	Ma, Zetong; Yang, Zhiqiang; Mu, Lan; Deng, Lisong; Chen, Liangjian; Wang, Bohan; Qiao, Xianfeng; Hu, Dehua; Yang, Bing; Ma, Dongge; Peng, Junbiao; Ma, Yuguang
Journal of publication	Chemical Science
Year of publication	2021
a	27.3326 ± 0.0006 Å
b	13.601 ± 0.0004 Å
c	16.1847 ± 0.0003 Å
α	90°
β	93.524 ± 0.002°
γ	90°
Cell volume	6005.3 ± 0.2 Å³
Cell temperature	149.98 ± 0.1 K
Ambient diffraction temperature	149.98 ± 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	0.0596
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
270031 (current)	2021-10-20	cif/ Adding structures of 1565014 via cif-deposit CGI script.	1565014.cif