Information card for entry 7228859

Structure parameters

• Common name: JACQ03 Quasiracemate, 4S-Dianins, 2S,4R nor analogue0.33 Tetrachloromethane solvate
• Chemical name: 4S-4-p-hydroxyphenyl-2,2,4-trimethylchroman, 2S,4R-4-p-hydroxyphenyl-2,4-dimethylchroman, 0.33 Tetrachloromethane solvate
• Formula: C35.33333 H38 Cl1.33333 O4
• Calculated formula: C35.3333 H38 Cl1.33333 O4
• SMILES: C1(C[C@@](c2ccccc2O1)(C)c1ccc(O)cc1)(C)C.[C@H]1(C[C@@](c2ccccc2O1)(c1ccc(O)cc1)C)C.ClC(Cl)(Cl)Cl
• Title of publication: Total CCl4 guest alignment in a quasiracemic clathrate closely related to Dianin’s compound
• Authors of publication: Frampton, Christopher Stephen; Gall, James H.; MacNicol, David D.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 26.5576 ± 0.0005 Å
• b: 26.5576 ± 0.0005 Å
• c: 11.1274 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6796.8 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No