Information card for entry 7108350

Structure parameters

• Formula: C66 H46 N2 O
• Calculated formula: C66 H46 N2 O
• SMILES: c1ccc(cc1)C(=C(c1ccccc1)c1cc(ccc1)c1ccccc1c1nnc(o1)c1ccccc1c1cccc(c1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Bipolar AIE-active luminogens comprised of an oxadiazole core and terminal TPE moieties as a new type of host for doped electroluminescence
• Authors of publication: Jing Huang; Xiao Yang; Xianjie Li; Pengyu Chen; Runli Tang; Feng Li; Ping Lu; Yuguang Ma; Lei Wang; Jingui Qin; Qianqian Li; Zhen Li
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9586
• a: 15.452 ± 0.003 Å
• b: 12.462 ± 0.003 Å
• c: 26.864 ± 0.005 Å
• α: 90°
• β: 90.18 ± 0.03°
• γ: 90°
• Cell volume: 5173 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2059
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.3177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No