Information card for entry 7056715

Structure parameters

• Common name: Bis(phenylanthryl)phenanthrene
• Chemical name: 3,6-bis(10-phenylanthracen-9-yl)phenanthrene
• Formula: C57 H37 Cl9
• Calculated formula: C57 H37 Cl9
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.c12c(ccc(c3c4c(c(c5ccccc5)c5c3cccc5)cccc4)c1)ccc1ccc(c3c4c(c(c5ccccc5)c5c3cccc5)cccc4)cc21
• Title of publication: Carbo[5]helicene versus planar phenanthrene as a scaffold for organic materials in OLEDs: electroluminescence of anthracene-functionalized emissive materials
• Authors of publication: Jhulki, Samik; Mishra, Abhaya Kumar; Chow, Tahsin J.; Moorthy, J. Narasimha
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 9.3256 ± 0.0014 Å
• b: 16.641 ± 0.003 Å
• c: 31.414 ± 0.005 Å
• α: 90°
• β: 93.589 ± 0.003°
• γ: 90°
• Cell volume: 4865.5 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.1961
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.2471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No