Crystallography Open Database

Information card for entry 1549080

Preview

Coordinates	1549080.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CX11
Formula	C25 H15 N O2
Calculated formula	C25 H15 N O2
SMILES	O1c2c(cc(n3c4ccccc4c4c3cccc4)cc2)C(=O)c2c1cccc2
Title of publication	Mechano-induced persistent room-temperature phosphorescence from purely organic molecules.
Authors of publication	Mu, Yingxiao; Yang, Zhiyong; Chen, Junru; Yang, Zhan; Li, Wenlang; Tan, Xianbao; Mao, Zhu; Yu, Tao; Zhao, Juan; Zheng, Shizhao; Liu, Siwei; Zhang, Yi; Chi, Zhenguo; Xu, Jiarui; Aldred, Matthew P.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	15
Pages of publication	3782 - 3787
a	15.4892 ± 0.0008 Å
b	7.8471 ± 0.0004 Å
c	15.5804 ± 0.0009 Å
α	90°
β	114.831 ± 0.007°
γ	90°
Cell volume	1718.65 ± 0.19 Å³
Cell temperature	153 ± 7 K
Ambient diffraction temperature	153 ± 7 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
228813 (current)	2019-11-17	cif/ Updating files of 1549080 Original log message: Adding full bibliography for 1549080.cif.	1549080.cif
207019	2018-03-20	cif/ Adding structures of 1549080 via cif-deposit CGI script.	1549080.cif