Information card for entry 7234563

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 ų
• 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 Fobs: No