Information card for entry 7112930

Structure parameters

• Chemical name: (<i>S</i>)-4<i>p</i>-Mercaptophenyl-2,2,4-Trimethylchroman and (<i>R</i>)-4<i>p</i>-Hydroxyphenyl-2,2,4-Trimethylchroman carbon tetrachloride clathrate
• Formula: C110 H120 Cl8 O9 S3
• Calculated formula: C110 H120 Cl8 O9 S3
• Title of publication: Templated polar order of a guest in a quasiracemic organic host.
• Authors of publication: Jacobs, Tia; Bredenkamp, Martin W.; Neethling, Pieter H.; Rohwer, Erich G.; Barbour, Leonard J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 44
• Pages of publication: 8341 - 8343
• a: 26.667 ± 0.0016 Å
• b: 26.667 ± 0.0016 Å
• c: 11.771 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7249.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No