Crystallography Open Database

Information card for entry 7234564

Preview

Coordinates	7234564.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TPM-TAZ
Chemical name	2,4,6-tris(3-(pyrimidin-5-yl)phenyl)-1,3,5-triazine
Formula	C33 H21 N9
Calculated formula	C33 H21 N9
SMILES	n1c(nc(nc1c1cc(c2cncnc2)ccc1)c1cc(c2cncnc2)ccc1)c1cc(ccc1)c1cncnc1
Title of publication	Rational utilization of intramolecular and intermolecular hydrogen bonds to achieve desirable electron transporting materials with high mobility and high triplet energy
Authors of publication	Xiaojun Yin; Dongcheng Chen; Qiming Peng; Yepeng Xiang; Guohua Xie; Zece Zhu; Cheng Zhong; Feng Li; Shijian Su; Chuluo Yang
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	1482 - 1489
a	12.689 ± 0.006 Å
b	7.276 ± 0.004 Å
c	28.901 ± 0.015 Å
α	90°
β	94.641 ± 0.007°
γ	90°
Cell volume	2660 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0936
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
219294 (current)	2019-10-11	cif/ Adding structures of 7234563, 7234564, 7234565 via cif-deposit CGI script.	7234564.cif