Information card for entry 7224114

Structure parameters

• Common name: PyTPEI
• Chemical name: 9-phenyl-10-(4-(1,2,2-triphenylvinyl)phenyl)-9H-pyreno[4,5-d]imidazole
• Formula: C49 H32 N2
• Calculated formula: C49 H32 N2
• SMILES: n1c2c(n(c1c1ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc1)c1ccccc1)c1c3c4c2cccc4ccc3ccc1
• Title of publication: Efficient Pyrene-Imidazole Derivatives for Organic Light-emitting Diodes
• Authors of publication: Liu, Yulong; Bai, Qing; Li, Jinyu; Zhang, Shitong; Zhang, Chen; Lu, Fang; Yang, Bing; Lu, Ping
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.4323 ± 0.0019 Å
• b: 9.962 ± 0.002 Å
• c: 18.769 ± 0.004 Å
• α: 83.37 ± 0.03°
• β: 81.36 ± 0.03°
• γ: 79 ± 0.03°
• Cell volume: 1704.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1069
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No