Information card for entry 7227723

Structure parameters

• Formula: C46 H34 N8
• Calculated formula: C46 H34 N8
• SMILES: n1nn(c(c2ccccc2c2nnn(c2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
• Title of publication: Functional organic click-materials: application in phosphorescent organic light emitting diodes
• Authors of publication: Kautny, Paul; Zhao, Chenyang; Kader, Thomas; Stöger, Berthold; Horkel, Ernst; Chen, Jiangshan; Ma, Dongge; Fröhlich, Johannes; Lumpi, Daniel
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 12150
• a: 8.9444 ± 0.001 Å
• b: 13.9122 ± 0.0015 Å
• c: 16.3529 ± 0.0018 Å
• α: 77.14 ± 0.004°
• β: 78.37 ± 0.004°
• γ: 74.165 ± 0.004°
• Cell volume: 1886.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.075
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for significantly intense reflections: 2.58
• Goodness-of-fit parameter for all reflections included in the refinement: 2.17
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No