Information card for entry 1554209

Structure parameters

• Formula: C40 H32 N8 O2
• Calculated formula: C40 H32 N8 O2
• SMILES: C(#N)c1ccc(cc1)c1n(c2c(n(c(c3ccc(C#N)cc3)c2)c2ccc(cc2)C#N)c1)c1ccc(cc1)C#N.O=CN(C)C.N(C=O)(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: 11.72 ± 0.002 Å
• b: 6.2246 ± 0.0012 Å
• c: 23.409 ± 0.005 Å
• α: 90°
• β: 99.65 ± 0.03°
• γ: 90°
• Cell volume: 1683.6 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No