Crystallography Open Database

Information card for entry 4131302

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Structure parameters

Formula	C51 H54 N4 O
Calculated formula	C51 H54 N4 O
SMILES	c12ccc(cc1c1cc(ccc1n2c1ccc(cn1)C(=O)c1cnc(cc1)n1c2ccc(cc2c2cc(ccc12)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	New Molecular Design Concurrently Providing Superior Pure Blue, Thermally Activated Delayed Fluorescence and Optical Out-Coupling Efficiencies.
Authors of publication	Rajamalli, P.; Senthilkumar, N.; Huang, P.-Y.; Ren-Wu, C-C; Lin, H.-W.; Cheng, C.-H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	32
Pages of publication	10948 - 10951
a	23.024 ± 0.003 Å
b	17.123 ± 0.002 Å
c	23.177 ± 0.003 Å
α	90°
β	110.793 ± 0.002°
γ	90°
Cell volume	8542.2 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.262
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.1844
Weighted residual factors for all reflections included in the refinement	0.2693
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131302.cif
241535	2019-11-25	cif/ Adding structures of 4131302 via cif-deposit CGI script.	4131302.cif