Information card for entry 2209779

Structure parameters

• Formula: C34 H46 N2 O6 S4
• Calculated formula: C34 H46 N2 O6 S4
• SMILES: CCCN1Cc2sccc2OCCOCCOc2ccsc2CN(Cc2c(OCCOCCOc3c(C1)scc3)ccs2)CCC
• Title of publication: A thiophene-based azacryptand Mannich base: 15,35-dipropyl-2,5,8,22,25,28-hexaoxa-12,18,32,38-tetrathia-15,35-diazapentacyclo[29.5.5.5.0.0]tetraconta-1(37),9(13),10,17(21),19,29(33),30,39-octaene
• Authors of publication: Gaël Labat; Joan Halfpenny
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3310 - o3312
• a: 6.8178 ± 0.0009 Å
• b: 9.4311 ± 0.0018 Å
• c: 13.833 ± 0.002 Å
• α: 105.69 ± 0.02°
• β: 92.453 ± 0.018°
• γ: 98.79 ± 0.02°
• Cell volume: 842.9 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes