Information card for entry 1572702

Structure parameters

• Chemical name: 1
• Formula: C32 H36 Br2 N2 O4
• Calculated formula: C32 H36 Br2 N2 O4
• SMILES: Brc1c2N(C(=O)O[C@H](c3ccccc3)C)CCCCCCCCN(c(c(Br)c2)c1)C(=O)O[C@H](c1ccccc1)C
• Title of publication: Tether-entangled conjugated helices.
• Authors of publication: Jin, Ke; Xiao, Zuo; Xie, Huidong; Shen, Xingxing; Wang, Jizheng; Chen, Xiangyu; Wang, Zhijie; Zhao, Zujin; Yan, Keyou; Ding, Yong; Ding, Liming
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 41
• Pages of publication: 17128 - 17149
• a: 9.0653 ± 0.0002 Å
• b: 8.3658 ± 0.0002 Å
• c: 20.4585 ± 0.0005 Å
• α: 90°
• β: 94.228 ± 0.002°
• γ: 90°
• Cell volume: 1547.32 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.2102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No