Information card for entry 2209622

Structure parameters

• Chemical name: 18,24-bis(p-tolylsulfonamide)-2,5,8,11,21-pentaoxa-15,27-dithia-18,24- diazatricyclo[24.3.0.0]nonacosa-1(26),12(16),13,28-tetraene
• Formula: C34 H42 N2 O9 S4
• Calculated formula: C34 H42 N2 O9 S4
• SMILES: s1c2c(OCCOCCOCCOc3c(scc3)CN(S(=O)(=O)c3ccc(cc3)C)CCOCCN(S(=O)(=O)c3ccc(cc3)C)C2)cc1
• Title of publication: A thiophene-based azacryptand Mannich base: 18,24-bis(<i>p</i>-tolylsulfonamido)-2,5,8,11,21-pentaoxa-15,27-dithia-18,24-diazatricyclo[24.3.0.0]nonacosa-1(26),12(16),13,28-tetraene
• Authors of publication: Gaël Labat; Joan Halfpenny
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3087 - o3089
• a: 18.2875 ± 0.0013 Å
• b: 9.091 ± 0.0005 Å
• c: 22.6813 ± 0.0017 Å
• α: 90°
• β: 105.619 ± 0.009°
• γ: 90°
• Cell volume: 3631.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes