Information card for entry 7109598

Structure parameters

• Common name: S-Thiadianin's, R-Dianin's empty Quasiracemate
• Formula: C36 H40 O3 S
• Calculated formula: C36 H40 O3 S
• SMILES: S1C(C[C@](c2ccccc12)(c1ccc(O)cc1)C)(C)C.O1C(C[C@@](c2ccccc12)(c1ccc(O)cc1)C)(C)C
• Title of publication: Engineering robust polar chiral clathrate crystals
• Authors of publication: Christopher S. Frampton; Kamal A. Ketuly; A. Hamid A. Hadi; James H. Gall; David D. MacNicol
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7198
• a: 27.2258 ± 0.0004 Å
• b: 27.2258 ± 0.0004 Å
• c: 10.8365 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6956.34 ± 0.19 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No