Information card for entry 4121803

Structure parameters

• Formula: C160 H160 Cl9 N40 O40
• Calculated formula: C207 H162 Cl3 N41 O33
• SMILES: O=C(Nc1nc2nc(cc(OCC(C)C)c2cc1)C(=O)Nc1nc2nc(C(=O)Nc3nc(NC(=O)c4nc5c(NC(=O)c6nc7c(NC(=O)c8nc9c(NC(=O)c%10nc%11c(NC(=O)c%12nc%13c(cccc%13N(=O)=O)c(c%12)OCC(C)C)cccc%11c(OCC(C)C)c%10)cccc9c(OCC(C)C)c8)cccc7c(OCC(C)C)c6)cccc5c(c4)OCC(C)C)ccc3)cc(OCC(C)C)c2cc1)c1nc(c2nnc(c3nc(ccc3)C(=O)Nc3nc4nc(C(=O)Nc5nc6nc(cc(OCC(C)C)c6cc5)C(=O)Nc5nc(NC(=O)c6nc7c(cccc7NC(=O)c7nc8c(NC(=O)c9cc(OCC(C)C)c%10c(n9)c(NC(=O)c9nc%11c(c(c9)OCC(C)C)cccc%11NC(=O)c9nc%11c(c(OCC(C)C)c9)cccc%11N(=O)=O)ccc%10)cccc8c(c7)OCC(C)C)c(OCC(C)C)c6)ccc5)cc(OCC(C)C)c4cc3)cc2)ccc1.ClC(Cl)Cl
• Title of publication: Long-range effects on the capture and release of a chiral guest by a helical molecular capsule.
• Authors of publication: Ferrand, Yann; Chandramouli, Nagula; Kendhale, Amol M.; Aube, Christophe; Kauffmann, Brice; Grélard, Axelle; Laguerre, Michel; Dubreuil, Didier; Huc, Ivan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Journal issue: 27
• Pages of publication: 11282 - 11288
• a: 40.8514 ± 0.0009 Å
• b: 37.8785 ± 0.0012 Å
• c: 31.65 ± 0.0009 Å
• α: 90°
• β: 90.577 ± 0.001°
• γ: 90°
• Cell volume: 48972 ± 2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2941
• Residual factor for significantly intense reflections: 0.1733
• Weighted residual factors for significantly intense reflections: 0.4277
• Weighted residual factors for all reflections included in the refinement: 0.4867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Duplicate of: 4118223
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No