Information card for entry 2006198

Structure parameters

• Chemical name: 4,6,10,12-tetraphenyl-1,3-dithia-7,9-dioxacyclododecane
• Formula: C32 H32 O2 S2
• Calculated formula: C32 H32 O2 S2
• SMILES: S1CS[C@H](C[C@@H](OCO[C@H](C[C@@H]1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.S1CS[C@@H](C[C@H](OCO[C@@H](C[C@H]1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: 4,6,10,12-Tetraphenyl-7,9-dioxa-1,3-dithiacyclododecane
• Authors of publication: Llorca, Jordi; Molins, Elies; Flores-Vela, Abelardo; Cruz-Sanchez, Samuel; Juaristi, Eusebio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 816 - 818
• a: 16.179 ± 0.002 Å
• b: 10.992 ± 0.002 Å
• c: 16.695 ± 0.002 Å
• α: 90°
• β: 106.42 ± 0.01°
• γ: 90°
• Cell volume: 2847.9 ± 0.7 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1996
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.1828
• Weighted residual factors for significantly intense reflections: 0.1363
• Goodness-of-fit parameter for all reflections: 0.684
• Goodness-of-fit parameter for significantly intense reflections: 0.807
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No