Information card for entry 7151206

Structure parameters

• Common name: tetra(3-hydroxy-3,3-diphenyl-2-propynyl)ethene.2(1,4-dioxane) clathrate
• Chemical name: tetra(3-hydroxy-3,3-diphenyl-2-propynyl)ethene.2(1,4-dioxane) clathrate
• Formula: C70 H60 O8
• Calculated formula: C70 H60 O8
• SMILES: C(=C(C#CC(c1ccccc1)(O)c1ccccc1)C#CC(c1ccccc1)(c1ccccc1)O)(C#CC(c1ccccc1)(O)c1ccccc1)C#CC(c1ccccc1)(c1ccccc1)O.C1OCCOC1.O1CCOCC1
• Title of publication: Inclusion of volatile guests by a tetrapedal host: structure and kinetics.
• Authors of publication: Jacobs, Ayesha; le Roex, Tanya; Nassimbeni, Luigi R.; Toda, Fumio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2452 - 2457
• a: 8.6664 ± 0.0002 Å
• b: 12.6143 ± 0.0002 Å
• c: 13.1928 ± 0.0003 Å
• α: 99.167 ± 0.001°
• β: 105.288 ± 0.001°
• γ: 99.795 ± 0.001°
• Cell volume: 1338.93 ± 0.05 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No