Information card for entry 7243054

Structure parameters

• Formula: C36 H38 Br2 N4 O2
• Calculated formula: C36 H38 Br2 N4 O2
• SMILES: [Br-].[Br-].n1(Cc2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccc(cc3)Cn3cc[n+](C)c3)cc2)c[n+](cc1)C.O.O
• Title of publication: A novel ionic AIE smart responsive material with multiple structural transformations
• Authors of publication: Xu, Zixuan; Su, Linhan; Chen, Xiaofen; Yang, Ying
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 34
• Pages of publication: 20911 - 20915
• a: 8.30793 ± 0.00016 Å
• b: 15.8271 ± 0.0003 Å
• c: 25.9265 ± 0.0007 Å
• α: 90°
• β: 92.478 ± 0.002°
• γ: 90°
• Cell volume: 3405.9 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No