Information card for entry 2010265

Structure parameters

• Formula: C28 H32 O4 S3
• Calculated formula: C37 H48 O5 S3
• Title of publication: Tris(5-acetyl-3-thienyl)methane‒cyclononanone (1/1) inclusion compound
• Authors of publication: Pang, L.; Brisse, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1947 - 1950
• a: 10.994 ± 0.002 Å
• b: 19.464 ± 0.004 Å
• c: 13.417 ± 0.001 Å
• α: 90°
• β: 109.4 ± 0.01°
• γ: 90°
• Cell volume: 2708.1 ± 0.8 ų
• Cell temperature: 220 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 significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for significantly intense reflections: 2.44
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No