Information card for entry 1568764

Structure parameters

• Formula: C448 H312 F42 N40 O126 P7
• Calculated formula: C448 H312 F42 N40 O126 P7
• SMILES: C(C)C[n+]1ccc(cc1)c1cc[n+](CCCC)cc1.CCCCCCCC[n+]1ccc(c2cc[n+](CCCCCC)cc2)cc1.O.O(CCO)c1cc(OC)c(C(=O)OC(C)(C)C)cc1NC(=O)c1c(OC)cc(OC)c(NC(=O)c2c(OCC)cc(OCC)c(NC(=O)c3cc(NC(=O)c4c(O)cc(OC)c(NC(=O)c5c(OC)cc(OC)c(NC(=O)c6c(OCC)cc(OCCO)c(NC(=O)c7c(OC)cc(OC)c(NC(=O)c8c(cc(c(c8)NC(=O)c8c(OC)cc(c(NC(=O)c9c(cc(c(c9)NC(=O)c9c(cc(OC)c(c9)NC(=O)c9cc(c(cc9OCCOCCC(C)C)OCCOCC)NC(=O)c9cc(NC(=O)c%10cc(c(cc%10OCCOCCC(C)C)OCC)NC(=O)c%10c(cc(c(c%10)NC(=O)OCc%10ccccc%10)OC)OC)c(OC)cc9OC)OC)OCC)OC)c8)OC)OCCO)OCCOCCC)c7)c6)c5)c4)c(OC)cc3OC)c2)c1.[P](F)(F)(F)(F)(F)[F-].O.CO.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O.C(C)C[n+]1ccc(c2cc[n+](CCCC)cc2)cc1.CC(C)(C)OC(=O)c1c(OC)cc(OCCO)c(NC(=O)c2c(OC)cc(OC)c(NC(=O)c3c(OCC)cc(OCC)c(NC(=O)c4cc(NC(=O)c5c(O)cc(OC)c(NC(=O)c6c(OC)cc(OC)c(NC(=O)c7c(OCC)cc(OCCO)c(NC(=O)c8c(OC)cc(OC)c(NC(=O)c9c(cc(c(c9)NC(=O)c9c(cc(c(NC(=O)c%10c(cc(c(c%10)NC(=O)c%10c(cc(OC)c(c%10)NC(=O)c%10cc(c(cc%10OCCOCCC(C)C)OCCOCC)NC(=O)c%10cc(c(cc%10OC)OC)NC(=O)c%10cc(c(cc%10OCCOCCC(C)C)OCC)NC(=O)c%10c(cc(c(c%10)NC(=O)OCc%10ccccc%10)OC)OC)OC)OCC)OC)c9)OC)OC)OCCO)OCCOCCC)c8)c7)c6)c5)c(OC)cc4OC)c3)c2)c1.CCCCCCCC[n+]1ccc(c2cc[n+](CCCCCC)cc2)cc1.O.[P](F)(F)(F)(F)(F)[F-].O.CO.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O
• Title of publication: High-affinity single and double helical pseudofoldaxanes with cationic guests.
• Authors of publication: Zhong, Yulong; Sobiech, Thomas A.; Kauffmann, Brice; Song, Bo; Li, Xiaopeng; Ferrand, Yann; Huc, Ivan; Gong, Bing
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4759 - 4768
• a: 41.464 ± 0.002 Å
• b: 37.476 ± 0.002 Å
• c: 43.38 ± 0.002 Å
• α: 90°
• β: 99.771 ± 0.005°
• γ: 90°
• Cell volume: 66431 ± 6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2999
• Residual factor for significantly intense reflections: 0.221
• Weighted residual factors for significantly intense reflections: 0.5107
• Weighted residual factors for all reflections included in the refinement: 0.5612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.81
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No