Information card for entry 7111925

Structure parameters

• Formula: C60 H41 Cl2 N O3 P2
• Calculated formula: C55 H41 Cl2 N O3 P2
• SMILES: P(=O)(c1ccccc1)(c1c(cccc1)Oc1c(P(=O)(c2ccccc2)c2ccccc2)cc(cc1)c1ccc(n2c3ccccc3c3c2cccc3)cc1)c1ccccc1.C(Cl)Cl
• Title of publication: Suppressing triplet state extension for highly efficient ambipolar phosphine oxide host materials in blue PHOLEDs
• Authors of publication: Chunmiao Han; Liping Zhu; Fangchao Zhao; Zhen Zhang; Jianzhe Wang; Zhaopeng Deng; Hui Xu; Jing Li; Dongge Ma; Pengfei Yan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2670
• a: 9.4462 ± 0.0004 Å
• b: 11.4419 ± 0.0006 Å
• c: 21.7054 ± 0.0008 Å
• α: 77.79 ± 0.004°
• β: 87.938 ± 0.003°
• γ: 84.139 ± 0.004°
• Cell volume: 2280.67 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2418
• Weighted residual factors for all reflections included in the refinement: 0.2552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.721
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No