Crystallography Open Database

Information card for entry 7126109

Preview

Coordinates	7126109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H37 N5
Calculated formula	C45 H37 N5
SMILES	N1c2c(C(c3ccccc13)(C)C)ccc1N(c3ccccc3C(c21)(C)C)c1ccc(cc1)c1nc(nc(n1)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	6.0216 ± 0.0006 Å
b	15.6695 ± 0.0016 Å
c	18.6718 ± 0.0019 Å
α	99.624 ± 0.004°
β	90.21 ± 0.004°
γ	95.366 ± 0.004°
Cell volume	1729 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	7126109.cif