Crystallography Open Database

Information card for entry 7126108

Preview

Coordinates	7126108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H38 N4
Calculated formula	C46 H38 N4
SMILES	N1c2c(C(c3ccccc13)(C)C)ccc1N(c3ccccc3C(c21)(C)C)c1ccc(cc1)c1nc(nc(c1)c1ccccc1)c1ccccc1
Title of publication	A simple and effective strategy to lock the quasi-equatorial conformation of acridine by H-H repulsion for highly efficient thermally activated delayed fluorescence emitters.
Authors of publication	Chai, Danyang; Zeng, Xuan; Su, Xiaoxuan; Zhou, Changjiang; Zou, Yang; Zhong, Cheng; Gong, Shaolong; Yang, Chuluo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	15
Pages of publication	2308 - 2311
a	22.5463 ± 0.0013 Å
b	7.4089 ± 0.0005 Å
c	22.2178 ± 0.0014 Å
α	90°
β	109.269 ± 0.004°
γ	90°
Cell volume	3503.4 ± 0.4 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	3
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	0.116
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
248734 (current)	2020-03-04	cif/ Adding structures of 7126108, 7126109 via cif-deposit CGI script.	7126108.cif