Information card for entry 1572708

Structure parameters

• Formula: C103 H104 Br4 Cl2 N10 O8
• Calculated formula: C103 H104 Br4 Cl2 N10 O8
• SMILES: Brc1cc2N(C(=O)c3cc4c5cc6N7C(=O)c8c(c6cc5N(C(=O)c4cc3)CCCCCCCC7)cc3c(c4c5N(C3=O)CCCCCCCCN3c(c(c6c(C3=O)cc3c(C(=O)N7c9cc%10c%11cc(C(=O)N%12c%13c(Br)cc(c(Br)c%13)NCCCCCCCC%12)ccc%11C(=O)N(c%10cc39)CCCCCCCC7)c6)c5)c4)c8)CCCCCCCCNc1cc2Br.ClCCl
• 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: 40.326 ± 0.002 Å
• b: 20.5209 ± 0.0011 Å
• c: 16.032 ± 0.0009 Å
• α: 90°
• β: 110.733 ± 0.002°
• γ: 90°
• Cell volume: 12407.7 ± 1.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No