Information card for entry 7108501

Structure parameters

• Formula: C44 H46 O10 S4
• Calculated formula: C44 H46 O10 S4
• SMILES: c1(cc(c(cc1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.C1(=O)CCCCCC1.C1(=O)CCCCCC1
• 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: 19.1198 ± 0.0006 Å
• b: 11.603 ± 0.0004 Å
• c: 19.1943 ± 0.0005 Å
• α: 90°
• β: 102.023 ± 0.002°
• γ: 90°
• Cell volume: 4164.8 ± 0.2 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/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No