Information card for entry 4118222

Structure parameters

• Formula: C167 H157 Cl15 N34 O30
• Calculated formula: C167 H157 Cl15 N34 O30
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2c(nc(C(=O)Nc3c4nc(C(=O)Nc5c6nc(C(=O)Nc7nc(NC(=O)c8nc9nc(NC(=O)c%10nc%11nc(NC(=O)c%12nc(c%13nnc(c%14nc(ccc%14)C(=O)Nc%14nc%15c(c(OCC(C)C)cc(n%15)C(=O)Nc%15nc%16nc(cc(OCC(C)C)c%16cc%15)C(=O)Nc%15nc(NC(=O)c%16nc%17c(NC(=O)c%18nc%19c(NC(=O)c%20nc%21c(cccc%21c(OCC(C)C)c%20)N(=O)=O)cccc%19c(OCC(C)C)c%18)cccc%17c(OCC(C)C)c%16)ccc%15)cc%14)cc%13)ccc%12)ccc%11c(OCC(C)C)c%10)ccc9c(OCC(C)C)c8)ccc7)cc(OCC(C)C)c6ccc5)cc(OCC(C)C)c4ccc3)c1)c(N(=O)=O)ccc2)CC(C)C.ClC(Cl)Cl.ClC(Cl)Cl.O.O.O.O
• Title of publication: Long-Range Effects on the Capture and Release of a Chiral Guest by a Helical Molecular Capsule
• Authors of publication: Yann Ferrand; Nagula Chandramouli; Amol M. Kendhale; Christophe Aube; Brice Kauffmann; Axelle Grélard; Michel Laguerre; Didier Dubreuil; Ivan Huc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11282 - 11288
• a: 23.9264 ± 0.0008 Å
• b: 19.2244 ± 0.0007 Å
• c: 39.5966 ± 0.0014 Å
• α: 90°
• β: 96.328 ± 0.002°
• γ: 90°
• Cell volume: 18102.3 ± 1.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.2598
• Residual factor for significantly intense reflections: 0.1385
• Weighted residual factors for significantly intense reflections: 0.3745
• Weighted residual factors for all reflections included in the refinement: 0.4317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No