Information card for entry 2004028

Structure parameters

• Chemical name: 1,4,7,10,13-pentaoxa-16,19-dithiacyclohenicosane sesquihydrate
• Formula: C14 H31 O6.5 S2
• Calculated formula: C14 H31 O6.5 S2
• SMILES: O1CCOCCOCCSCCSCCOCCOCC1.O.O
• Title of publication: 1,4,7,10,13-Pentaoxa-16,19-dithiacyclohenicosane Sesquihydrate at 150 K
• Authors of publication: Blake, A. J.; Gould, R. O.; Harris, S. G.; Parsons, S.; Radek, C.; Schröder, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2186 - 2189
• a: 17.55 ± 0.012 Å
• b: 11.75 ± 0.008 Å
• c: 18.531 ± 0.009 Å
• α: 90°
• β: 91.52 ± 0.04°
• γ: 90°
• Cell volume: 3820 ± 4 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections: 0.2805
• Weighted residual factors for significantly intense reflections: 0.1766
• Goodness-of-fit parameter for all reflections: 1.097
• Goodness-of-fit parameter for significantly intense reflections: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No