Information card for entry 7122065

Structure parameters

• Formula: C44 H48 N6 O5
• Calculated formula: C44 H48 N6 O5.1
• Title of publication: Uranyl dication mediated photoswitching of a calix[4]pyrrole-based metal coordination cage.
• Authors of publication: Lee, Juhoon; Brewster, James T.; Song, Bo; Lynch, Vincent M.; Hwang, Inhong; Li, Xiaopeng; Sessler, Jonathan L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 68
• Pages of publication: 9422 - 9425
• a: 11.1805 ± 0.0004 Å
• b: 12.0077 ± 0.0006 Å
• c: 16.8416 ± 0.0006 Å
• α: 71.554 ± 0.004°
• β: 78.981 ± 0.003°
• γ: 68.315 ± 0.004°
• Cell volume: 1985.98 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No