Crystallography Open Database

Information card for entry 7127407

Preview

Coordinates	7127407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H19 N3 O2
Calculated formula	C31 H19 N3 O2
SMILES	n1c(C(=O)n2c3c(c4c2cccc4)cccc3)cccc1C(=O)n1c2c(c3c1cccc3)cccc2
Title of publication	X-ray excited ultralong room-temperature phosphorescence for organic afterglow scintillators.
Authors of publication	Tang, Lele; Zan, Jie; Peng, Hao; Yan, Xi; Tao, Ye; Tian, Dan; Yang, Qingqing; Li, Huanhuan; Chen, Qiushui; Huang, Wei; Chen, Runfeng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	88
Pages of publication	13559 - 13562
a	5.1443 ± 0.0006 Å
b	14.4148 ± 0.0017 Å
c	14.9692 ± 0.0016 Å
α	92.88 ± 0.003°
β	93.257 ± 0.003°
γ	90.232 ± 0.003°
Cell volume	1106.8 ± 0.2 Å³
Cell temperature	296.93 K
Ambient diffraction temperature	296.93 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260637 (current)	2021-01-07	cif/ Updating files of 7127407 Original log message: Adding full bibliography for 7127407.cif.	7127407.cif
258283	2020-10-10	cif/ Adding structures of 7127407 via cif-deposit CGI script.	7127407.cif