Information card for entry 1558181

Structure parameters

• Formula: C52 H83 Cl2 Cu N13 O9 Si
• Calculated formula: C52 H83 Cl Cu N13 O9 Si
• SMILES: [Cu]12(Cl)[n]3c(C[N]2(Cc2nnn(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C)(C(=O)OCC[Si](C)(C)C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)c2)Cc2[n]1cccc2)cccc3
• Title of publication: Switchable foldamer ion channels with antibacterial activity
• Authors of publication: Peters, Anna D.; Borsley, Stefan; della Sala, Flavio; Cairns-Gibson, Dominic F.; Leonidou, Marios; Clayden, Jonathan; Whitehead, George F. S.; Vitorica-Yrzebal, Inigo; Takano, Eriko; Burthem, John; Cockroft, Scott Lee; Webb, Simon
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 8.9253 ± 0.0005 Å
• b: 15.5724 ± 0.0009 Å
• c: 25.2322 ± 0.0014 Å
• α: 98.168 ± 0.005°
• β: 91.134 ± 0.005°
• γ: 103.075 ± 0.005°
• Cell volume: 3376.5 ± 0.3 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No