Information card for entry 2004299

Structure parameters

• Common name: [18]aneS2O4
• Chemical name: 1,4,7,10-Tetraoxa-13,16-dithiacyclooctadecane
• Formula: C12 H24 O4 S2
• Calculated formula: C12 H24 O4 S2
• SMILES: C1COCCOCCSCCSCCOCCO1
• Title of publication: Redetermination of the Structures of 1,4,7-Trioxa-10,13-dithiacyclopentadecane and 1,4,7,10-Tetraoxa-13,16-dithiacyclooctadecane
• Authors of publication: Blake, A. J.; Radek, C.; Schröder, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2668 - 2671
• a: 15.9074 ± 0.0012 Å
• b: 9.5181 ± 0.0008 Å
• c: 12.5255 ± 0.001 Å
• α: 90°
• β: 124.351 ± 0.004°
• γ: 90°
• Cell volume: 1565.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.1058
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes