Information card for entry 7227848

Structure parameters

• Formula: C86 H144 Br2 N2 O28 Si16
• Calculated formula: C86 H144 Br2 N2 O28 Si16
• SMILES: Brc1cc2c3c4c1c1c5c(c4ccc3C(=O)N(C2=O)CCC[Si]23O[Si]4(O[Si]6(O[Si](O2)(O[Si]2(O[Si](O6)(O[Si](O4)(O[Si](O3)(O2)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)c(Br)cc2c5c(cc1)C(=O)N(C2=O)CCC[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O4)(O[Si](O3)(O[Si](O2)(O1)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C
• Title of publication: How does the interplay between bromine substitution at bay area and bulky substituents at imide position influence the photophysical properties of perylene diimides?
• Authors of publication: Shao, Yu; Zhang, Xinlin; Liang, Kai; Wang, Jing; Lin, Yuejian; Yang, Shuguang; Zhang, Wen-Bin; Zhu, Meifang; Sun, Bin
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 26
• Pages of publication: 16155
• a: 11.1395 ± 0.0019 Å
• b: 21.597 ± 0.004 Å
• c: 24.323 ± 0.004 Å
• α: 92.569 ± 0.003°
• β: 98.988 ± 0.003°
• γ: 90.655 ± 0.003°
• Cell volume: 5773 ± 1.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1705
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.2464
• Weighted residual factors for all reflections included in the refinement: 0.2991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No