Information card for entry 1567633

Structure parameters

• Formula: C96 H85 N3 O4 S2
• Calculated formula: C94 H82 N2 O4 S2
• SMILES: S1c2c3N(c4c1cc1c5cc6c7cc8c9cc%10Sc%11cc%12c%13cc%14c%15cc%16c(c2)c(ccc%16cc%15c(OCCCC)c(OCCCC)c%14cc%13ccc%12cc%11N(c%10cc9ccc8cc7c(OCCCC)c(OCCCC)c6cc5ccc1c4)c1c(cc(cc1C)C)C)c3)c1c(cc(cc1C)C)C
• Title of publication: Size-dependent properties and unusual reactivity of novel nonplanar heterocycloarenes
• Authors of publication: Zhu, Jiangyu; Li, Wenhao; Zhang, Ning; An, Dongyue; Zhao, Yan; Lu, Xuefeng; Liu, Yunqi
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 11174 - 11182
• a: 20.891 ± 0.005 Å
• b: 8.271 ± 0.003 Å
• c: 44.433 ± 0.012 Å
• α: 90°
• β: 102.813 ± 0.01°
• γ: 90°
• Cell volume: 7486 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1718
• Residual factor for significantly intense reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.3121
• Weighted residual factors for all reflections included in the refinement: 0.3619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No