Information card for entry 2006045

Structure parameters

• Chemical name: 5,11,17,23-Tetra-tert-butyl-25,27-bis((diethylthiocarbamoyl)- methoxy)-26,28-dihydroxycalix[4]arene
• Formula: C56 H78 N2 O4 S2
• Calculated formula: C56 H76 N2 O4 S2
• SMILES: CCN(C(COc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)O)c3OCC(N(CC)CC)=S)C(C)(C)C)C(C)(C)C)=S)CC
• Title of publication: A Calix[4]arene with Diethylthiocarbamoylmethyloxy Substituents in the 1,3 Positions
• Authors of publication: Drew, M. G. B.; Beer, P. D.; Ogden, M. I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 472 - 474
• a: 12.815 ± 0.009 Å
• b: 14.798 ± 0.012 Å
• c: 15.584 ± 0.014 Å
• α: 82.648 ± 0.01°
• β: 77.869 ± 0.01°
• γ: 67.661 ± 0.01°
• Cell volume: 2669 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections: 0.2928
• Weighted residual factors for significantly intense reflections: 0.244
• Goodness-of-fit parameter for all reflections: 0.615
• Goodness-of-fit parameter for significantly intense reflections: 0.602
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No