Information card for entry 1557816

Structure parameters

• Formula: C81 H68 N4 O9
• Calculated formula: C81 H68 N4 O9
• SMILES: O(c1ccc(N(c2cc3c(Oc4c(C53c3cc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc3c3c5cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc3)cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc4)cc2)c2ccc(OC)cc2)cc1)C
• Title of publication: Enhanced emission in organic nanocrystals via asymmetrical design of spirocyclic aromatic hydrocarbons.
• Authors of publication: Li, Yin-Xiang; Dong, Xue-Mei; Yu, Meng-Na; Liu, Wei; Nie, Yi-Jie; Eginligil, Mustafa; Liu, Ju-Qing; Jiang, Wen-Jie; Wang, Xiao-Jing; Xu, Chun-Xiang; Xie, Ling-Hai; Huang, Wei
• Journal of publication: Nanoscale
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 9964 - 9968
• a: 10.556 ± 0.002 Å
• b: 16.36 ± 0.003 Å
• c: 20.984 ± 0.003 Å
• α: 68.742 ± 0.012°
• β: 80.019 ± 0.013°
• γ: 71.824 ± 0.014°
• Cell volume: 3201.3 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1074
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No