Crystallography Open Database

Information card for entry 4514516

Preview

Coordinates	4514516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H57 N3 O
Calculated formula	C56 H57 N3 O
SMILES	O=C(c1cc(n2c3ccc(C(C)(C)C)cc3c3cc(ccc23)C(C)(C)C)cc(n2c3c(cc(C(C)(C)C)cc3)c3c2ccc(C(C)(C)C)c3)c1)c1nc2ccccc2cc1
Title of publication	Quinolinylmethanone-Based Thermally Activated Delayed Fluorescence Emitters and the Application in OLEDs: Effect of Intramolecular H-Bonding.
Authors of publication	Thangaraji, Vasudevan; Rajamalli, Pachaiyappan; Jayakumar, Jayachandran; Huang, Min-Jie; Chen, Yu-Wei; Cheng, Chien-Hong
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	19
Pages of publication	17128 - 17133
a	23.862 ± 0.003 Å
b	18.116 ± 0.002 Å
c	10.8546 ± 0.0012 Å
α	90°
β	95.756 ± 0.004°
γ	90°
Cell volume	4668.6 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1227
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219701 (current)	2019-10-28	cif/ Adding structures of 4514516 via cif-deposit CGI script.	4514516.cif