Information card for entry 7108500

Structure parameters

• Formula: C38 H38 O12 S6
• Calculated formula: C38 H38 O12 S6
• SMILES: S(=O)(=O)(c1ccccc1)c1c(cc(c(c1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.S1(=O)(=O)CCCC1.S1(=O)(=O)CCCC1
• Title of publication: 1,2,4,5-Tetrakis(phenylsulfonyl)benzene: a novel quadruped host with D2 symmetry having ordered sulfolane and cycloheptanone guests
• Authors of publication: Louis J. Farrugia; James H. Gall; David D. MacNicol
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10600
• a: 18.3523 ± 0.0013 Å
• b: 11.5228 ± 0.0008 Å
• c: 18.6286 ± 0.0014 Å
• α: 90°
• β: 90.916 ± 0.006°
• γ: 90°
• Cell volume: 3938.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No