Crystallography Open Database

Information card for entry 4514515

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Structure parameters

Formula	C40 H25 N3 O
Calculated formula	C40 H25 N3 O
SMILES	O=C(c1cc(n2c3c(cccc3)c3c2cccc3)cc(n2c3c(c4ccccc24)cccc3)c1)c1nc2c(cc1)cccc2
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	7.1479 ± 0.0006 Å
b	26.071 ± 0.003 Å
c	30.737 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5727.9 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1307
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514515.cif
219700	2019-10-28	cif/ Adding structures of 4514515 via cif-deposit CGI script.	4514515.cif