Information card for entry 1551342

Structure parameters

• Formula: C238 H226 N40 O44
• Calculated formula: C238 H226 N40 O44
• SMILES: O=N(=O)c1cccc2c1nc(C(=O)Nc1cccc3c1nc(C(=O)Nc1cccc4c1nc(C(=O)Nc1cccc5c1nc(C(=O)NCc1cc(cc(C(=O)Nc6cccc7c6nc(C(=O)Nc6cccc8c6nc(C(=O)Nc6cccc9c6nc(C(=O)Nc6cccc%10c6nc(C(=O)NNC(=O)c6c(OCC(C)C)cc(C(=O)NNC(=O)c%11nc%12c(NC(=O)c%13nc%14c(NC(=O)c%15nc%16c(NC(=O)c%17nc%18c(NC(=O)c%19nc(CNC(=O)c%20nc%21c(NC(=O)c%22nc%23c(NC(=O)c%24nc%25c(NC(=O)c%26nc%27c(N(=O)=O)cccc%27c(c%26)OCC(C)C)cccc%25c(c%24)O)cccc%23c(OCC(C)C)c%22)cccc%21c(OCC(C)C)c%20)cc(c%19)O)cccc%18c(c%17)OCC(C)C)cccc%16c(c%15)O)cccc%14c(OCC(C)C)c%13)cccc%12c(c%11)OCC(C)C)c(OCC(C)C)c6)cc%10OCC(C)C)cc9OCC(C)C)cc8O)cc7OCC(C)C)n1)O)cc5OCC(C)C)cc4OCC(C)C)cc3O)cc2OCC(C)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: 27.392 ± 0.006 Å
• b: 35.87 ± 0.007 Å
• c: 28.337 ± 0.006 Å
• α: 90°
• β: 90.14 ± 0.03°
• γ: 90°
• Cell volume: 27842 ± 10 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.2709
• Weighted residual factors for all reflections included in the refinement: 0.28
• Goodness-of-fit parameter for all reflections included in the refinement: 1.757
• Diffraction radiation wavelength: 0.8 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No