Information card for entry 7151207

Structure parameters

• Common name: tetra(3-hydroxy-3,3-diphenyl-2-propynyl)ethene.4(1,4-dioxane) clathrate
• Chemical name: tetra(3-hydroxy-3,3-diphenyl-2-propynyl)ethene.4(1,4-dioxane) clathrate
• Formula: C78 H76 O12
• Calculated formula: C78 H68 O12
• 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: 9.2037 ± 0.0003 Å
• b: 12.8577 ± 0.0004 Å
• c: 14.3892 ± 0.0005 Å
• α: 81.503 ± 0.001°
• β: 82.891 ± 0.001°
• γ: 79.766 ± 0.001°
• Cell volume: 1648.97 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1297
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No