Crystallography Open Database

Information card for entry 7234563

Preview

Coordinates	7234563.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TPM-i-TAZ
Chemical name	3,5,6-tris(3-(pyrimidin-5-yl)phenyl)-1,2,4-triazine
Formula	C34 H22 Cl3 N9
Calculated formula	C34 H22 Cl3 N9
SMILES	c1(c(c2cccc(c2)c2cncnc2)nc(c2cccc(c2)c2cncnc2)nn1)c1cccc(c1)c1cncnc1.C(Cl)(Cl)Cl
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	9.0707 ± 0.001 Å
b	10.207 ± 0.0012 Å
c	16.8469 ± 0.0019 Å
α	76.256 ± 0.002°
β	79.265 ± 0.002°
γ	85.927 ± 0.002°
Cell volume	1488 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	7234563.cif