Information card for entry 4118225

Structure parameters

• Formula: C194.5 H179 Cl6 N34 O36
• Calculated formula: C195 H179 Cl6 N34 O36
• SMILES: ClC(Cl)Cl.O=C(Nc1c2nc(C(=O)Nc3c4nc(C(=O)Nc5nc(NC(=O)c6nc7nc(NC(=O)c8nc9nc(NC(=O)c%10nc(ccc%10)c%10nnc(cc%10)c%10nc(C(=O)Nc%11nc%12c(c(OCC(C)C)cc(n%12)C(=O)Nc%12nc%13c(c(OCC(C)C)cc(C(=O)Nc%14nc(NC(=O)c%15nc%16c(NC(=O)c%17nc%18c(NC(=O)c%19nc%20c(c(OCC(C)C)c%19)cccc%20NC(=O)[C@@]%19%20OC(=O)[C@@](C%19(C)C)(CC%20)C)cccc%18c(OCC(C)C)c%17)cccc%16c(c%15)OCC(C)C)ccc%14)n%13)cc%12)cc%11)ccc%10)ccc9c(OCC(C)C)c8)ccc7c(OCC(C)C)c6)ccc5)cc(OCC(C)C)c4ccc3)cc(OCC(C)C)c2ccc1)c1nc2c(NC(=O)[C@]34OC(=O)[C@](CC3)(C4(C)C)C)cccc2c(OCC(C)C)c1.O.CCCC.OC.OC.CO.ClC(Cl)Cl.OC.OC.OC.OC
• 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: 30.056 ± 0.006 Å
• b: 37.668 ± 0.008 Å
• c: 16.799 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19019 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.876 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No