Information card for entry 8000285

Structure parameters

• Formula: C54 H34 N2 O
• Calculated formula: C54 H34 N2 O
• SMILES: O=C(c1ccc(c2c3ccccc3c(c3c2cccc3)c2ccc(c3n(c4c(n3)c3c(cccc3)c3c4cccc3)c3ccccc3)cc2)cc1)c1ccccc1
• Title of publication: Fine Modulation of the Higher-Order Excitonic States toward More Efficient Conversion from Upper-Level Triplet to Singlet.
• Authors of publication: Xu, Yuwei; Wang, Cong; Zhou, Xuehong; Zhou, Jiadong; Guo, Xiaomin; Liang, Xiaoming; Hu, Dehua; Li, Feng; Ma, Dongge; Ma, Yuguang
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2019
• Pages of publication: 6878 - 6884
• a: 21.349 ± 0.0009 Å
• b: 5.8099 ± 0.0002 Å
• c: 31.5108 ± 0.0013 Å
• α: 90°
• β: 109.762 ± 0.004°
• γ: 90°
• Cell volume: 3678.3 ± 0.3 ų
• Cell temperature: 99.9 ± 0.7 K
• Ambient diffraction temperature: 99.9 ± 0.7 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: 0.0768
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No