Information card for entry 7119830

Structure parameters

• Formula: C52 H68 N8 O8
• Calculated formula: C52 H67.86 N8 O8
• Title of publication: Ship in a breakable bottle: fluoride-induced release of an organic molecule from a Pr(III)-linked molecular cage
• Authors of publication: Juhoon Lee; Nolan W. Waggoner; Luis Polanco; Ga Rim You; Vincent M. Lynch; Sung Kuk Kim; Simon M. Humphrey; Jonathan L. Sessler
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 8514
• a: 17.4535 ± 0.0004 Å
• b: 8.0246 ± 0.0002 Å
• c: 17.7712 ± 0.0004 Å
• α: 90°
• β: 97.847 ± 0.002°
• γ: 90°
• Cell volume: 2465.68 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No