Information card for entry 1551344

Structure parameters

• Formula: C256 H246 N44 O46
• Calculated formula: C256 H246 N44 O46
• SMILES: C(=O)(NCc1cc(O)cc(n1)C(=O)Nc1c2nc(C(=O)Nc3cccc4c3nc(C(=O)Nc3cccc5c3nc(cc5OCC(C)C)C(=O)Nc3cccc5c3nc(C(=O)NCc3cc(cc(C(=O)Nc6cccc7c6nc(C(=O)Nc6cccc8c6nc(C(=O)Nc6cccc9c6nc(cc9OCC(C)C)C(=O)Nc6c9nc(C(=O)NNC(=O)c%10c(cc(C(=O)NNC(=O)c%11cc(c%12c(c(NC(=O)c%13cc(c%14cccc(NC(=O)c%15cc(c%16cccc(NC(=O)c%17cc(c%18c(c(NC(=O)c%19cc(cc(CNC(=O)c%20cc(OCC(C)C)c%21c(c(NC(=O)c%22cc(OCC(C)C)c%23cccc(NC(=O)c%24cc(c%25cccc(NC(=O)c%26cc(OCC(C)C)c%27c(c(NC(=O)c%28cc(cc(CNC(=O)C)n%28)O)ccc%27)n%26)c%25n%24)O)c%23n%22)ccc%21)n%20)n%19)O)ccc%18)n%17)OCC(C)C)c%16n%15)O)c%14n%13)OCC(C)C)ccc%12)n%11)OCC(C)C)c(OCC(C)C)c%10)OCC(C)C)cc(OCC(C)C)c9ccc6)cc8O)cc7OCC(C)C)n3)O)cc5OCC(C)C)cc4O)cc(OCC(C)C)c2ccc1)C
• Title of publication: Designing cooperatively folded abiotic uni- and multimolecular helix bundles
• Authors of publication: Soumen De; Bo Chi; Thierry Granier; Ting Qi; Victor Maurizot; Ivan Huc
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 51 - 57
• a: 19.1113 ± 0.0013 Å
• b: 28.614 ± 0.002 Å
• c: 35.75 ± 0.003 Å
• α: 71.488 ± 0.002°
• β: 81.839 ± 0.002°
• γ: 75.011 ± 0.002°
• Cell volume: 17869 ± 2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1729
• Residual factor for significantly intense reflections: 0.1089
• Weighted residual factors for significantly intense reflections: 0.2468
• Weighted residual factors for all reflections included in the refinement: 0.2663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No