Crystallography Open Database

Information card for entry 7129559

Preview

Coordinates	7129559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H7 N3 O2
Calculated formula	C12 H7 N3 O2
SMILES	n1c2c(nc3c1cc(N(=O)=O)cc3)cccc2
Title of publication	An umpolung strategy for rapid access to thermally activated delayed fluorescence (TADF) materials based on phenazine
Authors of publication	Zhang, Huaxing; Guo, Qiang; Cheng, Hu; Ran, Chunhao; Wu, Di; Lan, Jingbo
Journal of publication	Chemical Communications
Year of publication	2022
a	6.837 ± 0.0004 Å
b	22.4145 ± 0.0011 Å
c	7.1605 ± 0.0004 Å
α	90°
β	114.235 ± 0.007°
γ	90°
Cell volume	1000.62 ± 0.11 Å³
Cell temperature	296.4 ± 0.8 K
Ambient diffraction temperature	296.4 ± 0.8 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.2204
Weighted residual factors for all reflections included in the refinement	0.2332
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
272009 (current)	2022-01-13	cif/ Adding structures of 7129552, 7129553, 7129554, 7129555, 7129556, 7129557, 7129558, 7129559 via cif-deposit CGI script.	7129559.cif