Information card for entry 7234564

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 ų
• 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 Fobs: No