Information card for entry 4515010

Structure parameters

• Formula: C28 H18 N4
• Calculated formula: C28 H18 N4
• SMILES: c1nc(n2c3ccccc3c3ccccc23)cnc1n1c2ccccc2c2ccccc12
• Title of publication: Tuning Intramolecular Conformation and Packing Mode of Host Materials through Noncovalent Interactions for High-Efficiency Blue Electrophosphorescence.
• Authors of publication: Chen, Zhicai; Li, Huanhuan; Tao, Ye; Chen, Lingfeng; Chen, Cailin; Jiang, He; Xu, Shen; Zhou, Xinhui; Chen, Runfeng; Huang, Wei
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 9129 - 9134
• a: 15.16 ± 0.013 Å
• b: 3.84 ± 0.003 Å
• c: 18.267 ± 0.016 Å
• α: 90°
• β: 113.337 ± 0.019°
• γ: 90°
• Cell volume: 976.4 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295.55 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: 0.0686
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No