Information card for entry 4118665

Structure parameters

• Formula: C179 H179 Cl9 N44 O28
• Calculated formula: C179 H179 Cl9 N44 O28
• SMILES: ClC(Cl)Cl.O(c1cc(nc2nc(NC(=O)c3nc(c4ccc(nn4)c4nc(ccc4)C(=O)Nc4nc5nc(C(=O)Nc6nc7nc(C(=O)Nc8nc(NC(=O)C(C)(C)C)ccc8)cc(OCC(C)C)c7cc6)cc(OCC(C)C)c5cc4)ccc3)ccc12)C(=O)Nc1nc2nc(C(=O)Nc3nc(NC(=O)C(C)(C)C)ccc3)cc(OCC(C)C)c2cc1)CC(C)C.O.ClC(Cl)Cl.O
• Title of publication: Identification of a Foldaxane Kinetic Byproduct during Guest-Induced Single to Double Helix Conversion
• Authors of publication: Quan Gan; Yann Ferrand; Nagula Chandramouli; Brice Kauffmann; Christophe Aube; Didier Dubreuil; Ivan Huc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15656 - 15659
• a: 23.453 ± 0.005 Å
• b: 37.806 ± 0.008 Å
• c: 25.788 ± 0.005 Å
• α: 90°
• β: 115.1 ± 0.03°
• γ: 90°
• Cell volume: 20706 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1773
• Residual factor for significantly intense reflections: 0.1554
• Weighted residual factors for significantly intense reflections: 0.3787
• Weighted residual factors for all reflections included in the refinement: 0.3959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.455
• Diffraction radiation wavelength: 0.8265 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No