Information card for entry 2005840

Structure parameters

• Common name: 40<[OS(2,5)1,3,4-thiadiazolo,S]~4~-coronand-16>
• Chemical name: 10,11,21,22,32,33,43,44-octaaza-5,16,27,38-tetraoxa-2,8,13,19,24,30,35,41,45,46,47,48-dodecathiapentacyclo[40.2.1.1^9,12^.1^20,23^.1^31,34^]octatetracontane
• Formula: C24 H32 N8 O4 S12
• Calculated formula: C24 H32 N8 O4 S12
• SMILES: O1CCSc2nnc(s2)SCCOCCSc2nnc(s2)SCCOCCSc2sc(SCCOCCSc3sc(SCC1)nn3)nn2
• Title of publication: A Tetrameric Macrocycle with 2,5-Dithio-1,3,4-thiadiazole Subunits
• Authors of publication: Rugutt, J. K.; Fronczek, F. R.; Watkins, S. F.; Pappalardo, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 81 - 84
• a: 5.223 ± 0.0007 Å
• b: 38.371 ± 0.005 Å
• c: 9.417 ± 0.001 Å
• α: 90°
• β: 96.98 ± 0.01°
• γ: 90°
• Cell volume: 1873.3 ± 0.4 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.062
• Goodness-of-fit parameter for significantly intense reflections: 1.731
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No