Information card for entry 7118719

Structure parameters

• Formula: C105 H109.5 N21 O21 S0.5
• Calculated formula: C105 H109.5 N21 O21 S0.5
• SMILES: O.O.O.n1c(cc(c2c1c(ccc2)N(=O)=O)OCC(C)C)C(=O)Nc1c2nc(cc(c2ccc1)OCC(C)C)C(=O)Nc1c2nc(cc(c2ccc1)OCC(C)C)C(=O)Nc1nc(ccc1)NC(=O)c1nc2nc(ccc2c(c1)OCC(C)C)NC(=O)c1nc2nc(ccc2c(c1)OCC(C)C)NC(=O)c1nc2nc(ccc2c(c1)OCC(C)C)NC(=O)c1nc2nc(ccc2c(c1)OCC(C)C)NC(=O)OC(C)(C)C.S(=O)(C)C
• Title of publication: Citric acid encapsulation by a double helical foldamer in competitive solvents.
• Authors of publication: Chandramouli, Nagula; Ferrand, Yann; Kauffmann, Brice; Huc, Ivan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 20
• Pages of publication: 3939 - 3942
• a: 34.596 ± 0.007 Å
• b: 23.529 ± 0.005 Å
• c: 32.903 ± 0.007 Å
• α: 90°
• β: 113.63 ± 0.03°
• γ: 90°
• Cell volume: 24538 ± 11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.2212
• Residual factor for significantly intense reflections: 0.1705
• Weighted residual factors for significantly intense reflections: 0.4358
• Weighted residual factors for all reflections included in the refinement: 0.4705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.728
• Diffraction radiation wavelength: 0.8726 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No