Information card for entry 7052054

Structure parameters

• Chemical name: 3-S6-Hydroxy cage
• Formula: C19 H36 O S6
• Calculated formula: C19 H36 O S6
• Title of publication: Syntheses of a series of S6 thioether cages and their coordination chemistry with Ag+
• Authors of publication: Alberto, Roger; Angst, Daniela; Ortner, Kirstin; Abram, Ulrich; Schubiger, P. August; Kaden, Thomas A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 409
• a: 18.186 ± 0.004 Å
• b: 26.587 ± 0.004 Å
• c: 10.255 ± 0.002 Å
• α: 90°
• β: 101.16 ± 0.01°
• γ: 90°
• Cell volume: 4864.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0899
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No