Information card for entry 7218871

Structure parameters

• Chemical name: (E)-2'-(2-(4'-(diphenylamino)-[1,1'-biphenyl]-2-yl)-2-phenylvinyl)-[1,1'-biphenyl]-4-carbonitrile
• Formula: C45 H32 N2
• Calculated formula: C45 H32 N2
• SMILES: N(c1ccc(cc1)c1ccccc1/C(=C/c1ccccc1c1ccc(cc1)C#N)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Tuning the singlet-triplet energy gap of AIE luminogens: crystallization-induced room temperature phosphorescence and delay fluorescence, tunable temperature response, highly efficient non-doped organic light-emitting diodes.
• Authors of publication: Li, Jie; Jiang, Yibin; Cheng, Juan; Zhang, Yilin; Su, Huimin; Lam, Jacky W. Y.; Sung, Herman H. Y.; Wong, Kam Sing; Kwok, Hoi Sing; Tang, Ben Zhong
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 1134 - 1141
• a: 8.479 ± 0.0003 Å
• b: 12.9948 ± 0.0008 Å
• c: 16.2781 ± 0.0011 Å
• α: 68.455 ± 0.006°
• β: 84.347 ± 0.004°
• γ: 73.048 ± 0.004°
• Cell volume: 1595.69 ± 0.17 ų
• Cell temperature: 173 ± 0.4 K
• Ambient diffraction temperature: 173 ± 0.4 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No