Information card for entry 4515009

Structure parameters

• Formula: C28 H18 N4
• Calculated formula: C28 H18 N4
• SMILES: n1c(n2c3c(c4c2cccc4)cccc3)ncc(n2c3ccccc3c3c2cccc3)c1
• 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: 10.7559 ± 0.0008 Å
• b: 13.2279 ± 0.001 Å
• c: 14.0925 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2005.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.45 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No