Information card for entry 1554660

Structure parameters

• Formula: C40 H28 N4
• Calculated formula: C40 H28 N4
• SMILES: c1cc(ccn1)c1ccc(n2c3cc(n(c4ccc(c5ccncc5)cc4)c3cc2c2ccccc2)c2ccccc2)cc1
• Title of publication: Ionic liquid crystals with aggregation-induced emission properties based on pyrrolo[3,2-b]pyrrole salt compounds
• Authors of publication: Peng, Zhe; Dai, Shuangxiong; Ji, Yingchun; Tong, Bin; Shi, Jianbing; Cai, Zhengxu; Zhi, Junge; Dong, Yuping
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 1385
• a: 26.013 ± 0.006 Å
• b: 12.858 ± 0.002 Å
• c: 10.6428 ± 0.0018 Å
• α: 90°
• β: 104.932 ± 0.01°
• γ: 90°
• Cell volume: 3439.5 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.184
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No