Information card for entry 1568545

Structure parameters

• Formula: C54 H36 O8
• Calculated formula: C54 H36 O8
• SMILES: Oc1cc(c2ccc(C(=C(c3ccc(c4cc(O)c(C=O)cc4)cc3)c3ccc(cc3)c3cc(O)c(cc3)C=O)c3ccc(c4cc(O)c(C=O)cc4)cc3)cc2)ccc1C=O
• Title of publication: Dynamic covalent bond and metal coordination bond-cross-linked silicone elastomers with excellent mechanical and aggregation-induced emission properties
• Authors of publication: Wang, Ning; Feng, Hui-Wei; Hao, Xinhui; Cao, Yang; Xu, Xing-Dong; Feng, Shengyu
• Journal of publication: Polymer Chemistry
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 1396 - 1403
• a: 9.6319 ± 0.0007 Å
• b: 26.669 ± 0.002 Å
• c: 18.8824 ± 0.0015 Å
• α: 90°
• β: 94.412 ± 0.003°
• γ: 90°
• Cell volume: 4836 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• 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: 0.1221
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2934
• Weighted residual factors for all reflections included in the refinement: 0.3085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No