Crystallography Open Database

Information card for entry 1571492

Preview

Coordinates	1571492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H19 N3 O
Calculated formula	C29 H19 N3 O
SMILES	n1(c2ccc(OC)cc2)c(nc2c1c1ccccc1c1c2cccc1)c1ccc(cc1)C#N
Title of publication	Improving electron transportation and operational lifetime of full color organic light emitting diodes through a "weak hydrogen bonding cage" structure.
Authors of publication	Zhou, Huayi; Li, Tengyue; Xie, Mingliang; Zhou, Yannan; Sun, Qikun; Zhang, Shi-Tong; Zhang, Yujian; Yang, Wenjun; Xue, Shanfeng
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	21
Pages of publication	8106 - 8111
a	18.684 ± 0.004 Å
b	6.0072 ± 0.0013 Å
c	19.711 ± 0.004 Å
α	90°
β	102.008 ± 0.004°
γ	90°
Cell volume	2163.9 ± 0.8 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1317
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1687
Goodness-of-fit parameter for all reflections included in the refinement	0.783
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
292934 (current)	2024-07-05	cif/ Updating files of 1571492 Original log message: Adding full bibliography for 1571492.cif.	1571492.cif
291368	2024-04-27	cif/ Adding structures of 1571492 via cif-deposit CGI script.	1571492.cif