Information card for entry 1554205

Structure parameters

• Formula: C32 H20 N4
• Calculated formula: C32 H20 N4
• SMILES: c1(cc2c(n1c1ccccc1)cc(c1ccc(cc1)C#N)n2c1ccccc1)c1ccc(cc1)C#N
• 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: 6.0244 ± 0.0007 Å
• b: 9.5199 ± 0.0011 Å
• c: 10.6867 ± 0.0014 Å
• α: 97.209 ± 0.01°
• β: 98.46 ± 0.01°
• γ: 102.006 ± 0.01°
• Cell volume: 585.2 ± 0.13 ų
• Cell temperature: 102.4 K
• Ambient diffraction temperature: 102.4 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No