Information card for entry 7115240

Structure parameters

• Common name: dihydroxycalix[4]arene-benzocrown-6
• Formula: C42 H42 O6
• Calculated formula: C42 H42 O6
• Title of publication: Dideoxygenated calix[4]arene crown-6 ethers enhanced selectivity for caesium over potassium and rubidium
• Authors of publication: Sachleben, Richard A.; Urvoas, Agathe; Bryan, Jeffrey C.; Haverlock, Tamara J.; Moyer, Bruce A.; Hay, Benjamin P.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 1751
• a: 10.634 ± 0.003 Å
• b: 17.432 ± 0.004 Å
• c: 19.578 ± 0.004 Å
• α: 70.959 ± 0.017°
• β: 89.846 ± 0.017°
• γ: 77.52 ± 0.02°
• Cell volume: 3340.5 ± 1.5 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: 0.09
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No