Crystallography Open Database

Information card for entry 1570412

Preview

Coordinates	1570412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H40 N4 O2
Calculated formula	C52 H40 N4 O2
SMILES	O=C1c2nc(c(nc2C(=O)c2c1cccc2)c1ccc(N(c2ccc(cc2)C)c2ccc(cc2)C)cc1)c1ccc(N(c2ccc(cc2)C)c2ccc(cc2)C)cc1
Title of publication	Thermally activated delayed fluorescence emitters showing wide-range near-infrared piezochromism and their use in deep-red OLEDs.
Authors of publication	Sudhakar, Pagidi; Gupta, Abhishek Kumar; Cordes, David B.; Zysman-Colman, Eli
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	2
Pages of publication	545 - 554
a	10.0726 ± 0.0003 Å
b	14.3581 ± 0.0004 Å
c	15.3628 ± 0.0004 Å
α	109.639 ± 0.003°
β	95.666 ± 0.002°
γ	108.274 ± 0.003°
Cell volume	1934.6 ± 0.11 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 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	0.0494
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
289420 (current)	2024-02-04	cif/ Updating files of 1570412, 1570413 Original log message: Adding full bibliography for 1570412--1570413.cif.	1570412.cif
287860	2023-11-30	cif/ Adding structures of 1570412, 1570413 via cif-deposit CGI script.	1570412.cif