Crystallography Open Database

Information card for entry 7129556

Preview

Coordinates	7129556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H42 N5
Calculated formula	C60 H42 N5
SMILES	n1c2c(nc3ccc4n(c5ccccc5)c5c(c4c13)cccc5)cc(c(c2)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
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	9.5511 ± 0.0003 Å
b	13.5323 ± 0.0003 Å
c	37.4313 ± 0.0009 Å
α	90°
β	93.885 ± 0.002°
γ	90°
Cell volume	4826.8 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1955
Weighted residual factors for all reflections included in the refinement	0.2159
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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