Crystallography Open Database

Information card for entry 4514558

Preview

Coordinates	4514558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H29 N3
Calculated formula	C37 H29 N3
SMILES	c12c(C(C)(c3c(N2c2ccc(c4cc(cc(c4)c4cccnc4)c4cccnc4)cc2)cccc3)C)cccc1
Title of publication	Universal Bipolar Host Materials for Blue, Green, and Red Phosphorescent OLEDs with Excellent Efficiencies and Small-Efficiency Roll-Off.
Authors of publication	Hu, Shimin; Zeng, Jiajie; Zhu, Xiangyu; Guo, Jingjing; Chen, Shuming; Zhao, Zujin; Tang, Ben Zhong
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	30
Pages of publication	27134 - 27144
a	10.5987 ± 0.0002 Å
b	19.9171 ± 0.0004 Å
c	12.7408 ± 0.0003 Å
α	90°
β	102.209 ± 0.002°
γ	90°
Cell volume	2628.69 ± 0.1 Å³
Cell temperature	100 ± 0.6 K
Ambient diffraction temperature	100 ± 0.6 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219743 (current)	2019-10-28	cif/ Adding structures of 4514558 via cif-deposit CGI script.	4514558.cif