Information card for entry 7227993

Structure parameters

• Common name: S-Thiadianin's, R-Dianin's IPA Quasiracemate, Type I cell
• Chemical name: S-4-p-hydroxyphenyl-2,2,4-trimethylthiachroman, R-4-p-hydroxyphenyl-2,2,4-trimethylchroman, 0.33 IPA solvate
• Formula: C38 H45.33 O3.67 S
• Calculated formula: C37.9998 H45.3328 O3.6666 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: 27.6575 ± 0.0015 Å
• b: 27.6575 ± 0.0015 Å
• c: 10.9557 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7257.7 ± 1.1 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No