Information card for entry 1512308

Structure parameters

• Formula: C44 H31 N5 O
• Calculated formula: C44 H31 N5 O
• SMILES: c1ccc(cc1)n1c(nnc1c1c(cccc1n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)c1ccccc1.O
• Title of publication: Novel Ambipolar Orthogonal Donor‒Acceptor Host for Blue Organic Light Emitting Diodes
• Authors of publication: Leung, Man-kit; Hsieh, Yu-Hsuan; Kuo, Ting-Yi; Chou, Pi-Tai; Lee, Jiun-Haw; Chiu, Tien-Lung; Chen, Hsin-Jen
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4694
• a: 9.2561 ± 0.0007 Å
• b: 12.3803 ± 0.001 Å
• c: 16.0866 ± 0.0012 Å
• α: 105.134 ± 0.007°
• β: 96.161 ± 0.006°
• γ: 100.791 ± 0.007°
• Cell volume: 1724.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2423
• Weighted residual factors for all reflections included in the refinement: 0.2848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No