Information card for entry 1544247

Structure parameters

• Common name: HOFTPE3N
• Formula: C26 H17 N3 O6
• Calculated formula: C26 H17 N3 O6
• SMILES: c1(ccccc1)C(=C(c1ccc(cc1)N(=O)=O)c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1
• Title of publication: The HOF structures of nitrotetraphenylethene derivatives provide new insights into the nature of AIE and a way to design mechanoluminescent materials
• Authors of publication: Yu, Tao; Ou, Depei; Yang, Zhiyong; Huang, Qiuyi; Mao, Zhu; Chen, Junru; Zhang, Yi; Liu, Siwei; Xu, Jiarui; Bryce, Martin R.; Chi, Zhenguo
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1163
• a: 14.7815 ± 0.0005 Å
• b: 9.0701 ± 0.0003 Å
• c: 21.2106 ± 0.0008 Å
• α: 90°
• β: 106.718 ± 0.004°
• γ: 90°
• Cell volume: 2723.5 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No