Information card for entry 7227995

Structure parameters

• Common name: S-ThiaDianin's Compound 0.33 IPA solvate, Type II cell
• Chemical name: 4-p-hydroxyphenyl-2,2,4-trimethylthiachroman 0.33 IPA solvate
• Formula: C19 H22.67 O1.33 S
• Calculated formula: C19 H22.6666 O1.33332 S
• Title of publication: An unprecedented Dianin clathrate structure with Z ′ (host) = 16
• Authors of publication: Frampton, Christopher Stephen; MacNicol, David D.; Gall, James H.; Mohd Ali, Hapipah; Azizan, Ainnul; Ketuly, Kamal
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 56.1623 ± 0.0004 Å
• b: 56.1623 ± 0.0004 Å
• c: 10.88656 ± 0.00012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 29738 ± 0.4 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No