Information card for entry 4001615

Structure parameters

• Formula: C49 H39 N3
• Calculated formula: C49 H39 N3
• SMILES: n1c(n(c2c1c1ccccc1c1c2cccc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
• Title of publication: High Efficiency Nondoped Deep-Blue Organic Light Emitting Devices Based on Imidazole-π-triphenylamine Derivatives
• Authors of publication: Zhang, Ying; Lai, Shiu-Lun; Tong, Qing-Xiao; Lo, Ming-Fai; Ng, Tsz-Wai; Chan, Mei-Yee; Wen, Zhi-Chun; He, Jun; Jeff, Kc-Sham; Tang, Xiang-Lin; Liu, Wei-Min; Ko, Chi-Chiu; Wang, Peng-Fei; Lee, Chun-Sing
• Journal of publication: Chemistry of Materials
• Year of publication: 2012
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 61
• a: 9.2677 ± 0.0004 Å
• b: 10.9653 ± 0.0004 Å
• c: 19.0829 ± 0.0007 Å
• α: 82.027 ± 0.003°
• β: 76.142 ± 0.003°
• γ: 81.632 ± 0.003°
• Cell volume: 1851.85 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0816
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No