Information card for entry 1551346

Structure parameters

• Formula: C112 H104 N18 O21
• Calculated formula: C112 H104 N18 O21
• SMILES: O=N(=O)c1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2O)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)NCc1cc(cc(n1)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2O)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)OC)O
• 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: 25.286 ± 0.005 Å
• b: 26.901 ± 0.005 Å
• c: 27.418 ± 0.006 Å
• α: 108.71 ± 0.03°
• β: 107.77 ± 0.03°
• γ: 109.81 ± 0.03°
• Cell volume: 14718 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1282
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.2517
• Weighted residual factors for all reflections included in the refinement: 0.2747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.8 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No