Information card for entry 1554208

Structure parameters

• Formula: C40 H38 N2 O4
• Calculated formula: C40 H38 N2 O4
• SMILES: n1(c(c2ccc(cc2)C(=O)OC)cc2c1cc(n2c1ccc(cc1)C(C)C)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(C)C
• Title of publication: A strategy for the molecular design of aggregation-induced emission units further modified by substituents
• Authors of publication: Peng, Zhe; Ji, Yingchun; Huang, Zihan; Tong, Bin; Shi, Jianbing; Dong, Yuping
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 1175
• a: 5.6456 ± 0.0011 Å
• b: 12.856 ± 0.003 Å
• c: 22.586 ± 0.005 Å
• α: 90°
• β: 96.79 ± 0.03°
• γ: 90°
• Cell volume: 1627.8 ± 0.6 ų
• Cell temperature: 153.15 K
• Ambient diffraction temperature: 153.15 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: 0.1345
• Residual factor for significantly intense reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No