Crystallography Open Database

Information card for entry 4514517

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Structure parameters

Formula	C56 H57 N3 O
Calculated formula	C56 H57 N3 O
SMILES	c12ccc(cc1c1cc(ccc1n2c1cc(cc(c1)C(=O)c1ccnc2ccccc12)n1c2ccc(cc2c2cc(ccc12)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
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	11.8629 ± 0.0016 Å
b	24.594 ± 0.004 Å
c	31.441 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	9173 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1245
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4514517.cif
250444	2020-04-07	cif/4 Fixing Z values and formulae	4514517.cif
219702	2019-10-28	cif/ Adding structures of 4514517 via cif-deposit CGI script.	4514517.cif