Information card for entry 7053265

Structure parameters

• Common name: 1,4-di(bis(4'-hydroxy 3',5'-dimethylphenyl)methyl)benzene dimethylsulfoxaide solvate
• Chemical name: 1,4-di[bis(4'-hydroxy 3',5'-dimethylphenyl)methyl]benzene dimethylsulfoxaide solvate
• Formula: C44 H54 O6 S2
• Calculated formula: C44 H54 O6 S2
• SMILES: c1(c(cc(cc1C)C(c1cc(c(O)c(c1)C)C)c1ccc(C(c2cc(c(c(c2)C)O)C)c2cc(c(O)c(c2)C)C)cc1)C)O.S(=O)(C)C.O=S(C)C
• Title of publication: Supramolecular networks of a H-shaped aromatic phenol host
• Authors of publication: Thakuria, Ranjit; Sarma, Bipul; Nangia, Ashwini
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 623
• a: 11.34 ± 0.002 Å
• b: 8.2249 ± 0.0015 Å
• c: 21.892 ± 0.004 Å
• α: 90°
• β: 102.049 ± 0.004°
• γ: 90°
• Cell volume: 1996.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1919
• Residual factor for significantly intense reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No