Information card for entry 7154512

Structure parameters

• Formula: C42 H35 N O2 S2
• Calculated formula: C42 H35 N O2 S2
• Title of publication: Construction of photoswitchable rotaxanes and catenanes containing dithienylethene fragments.
• Authors of publication: Li, Ziyong; Han, Xie; Chen, Haiyan; Wu, Di; Hu, Fang; Liu, Sheng Hua; Yin, Jun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 26
• Pages of publication: 7313 - 7322
• a: 7.9698 ± 0.0013 Å
• b: 11.8816 ± 0.0019 Å
• c: 18.669 ± 0.003 Å
• α: 92.975 ± 0.002°
• β: 96.585 ± 0.002°
• γ: 104.742 ± 0.002°
• Cell volume: 1692.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No