Information card for entry 4118224

Structure parameters

• Formula: C276 H264 Cl6 N50 O42
• Calculated formula: C276 H264 Cl6 N50 O42
• SMILES: N(=O)(=O)c1c2nc(cc(c2ccc1)OCC(C)C)C(=O)Nc1c2nc(C(=O)Nc3c4nc(C(=O)Nc5c6nc(C(=O)Nc7c8nc(C(=O)Nc9c%10nc(C(=O)Nc%11c%12nc(cc(c%12ccc%11)OCC(C)C)C(=O)Nc%11nc(ccc%11)NC(=O)c%11nc%12c(c(c%11)OCC(C)C)ccc(NC(=O)c%11nc%13c(c(c%11)OCC(C)C)ccc(n%13)NC(=O)c%11cccc(c%13ccc(c%14cccc(C(=O)Nc%15ccc%16c(nc(C(=O)Nc%17ccc%18c(nc(C(=O)Nc%19nc(NC(=O)c%20nc%21c(NC(=O)c%22nc%23c(cccc%23NC(=O)c%23nc%24c(NC(=O)c%25nc%26c(NC(=O)c%27nc%28c(NC(=O)c%29nc%30c(NC(=O)c%31nc%32c(c(c%31)OCC(C)C)cccc%32N(=O)=O)cccc%30c(c%29)OCC(C)C)cccc%28c(c%27)OCC(C)C)cccc%26c(c%25)OCC(C)C)cccc%24c(c%23)OCC(C)C)c(c%22)OCC(C)C)cccc%21c(c%20)OCC(C)C)ccc%19)cc%18OCC(C)C)n%17)cc%16OCC(C)C)n%15)n%14)nn%13)n%11)n%12)cc(c%10ccc9)OCC(C)C)cc(c8ccc7)OCC(C)C)cc(c6ccc5)OCC(C)C)cc(c4ccc3)OCC(C)C)cc(c2ccc1)OCC(C)C.ClC(Cl)Cl.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: 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: 45.603 ± 0.009 Å
• b: 20.476 ± 0.004 Å
• c: 38.07 ± 0.008 Å
• α: 90°
• β: 121.73 ± 0.03°
• γ: 90°
• Cell volume: 30235 ± 14 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1533
• Residual factor for significantly intense reflections: 0.1183
• Weighted residual factors for significantly intense reflections: 0.349
• Weighted residual factors for all reflections included in the refinement: 0.3827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.408
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No