Information card for entry 7119831

Structure parameters

• Formula: C286 H338 N38 O40 Pr4
• Calculated formula: C266 H309 N36 O39 Pr4
• 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: 20.6712 ± 0.0004 Å
• b: 21.0386 ± 0.0005 Å
• c: 21.6281 ± 0.0005 Å
• α: 62.477 ± 0.002°
• β: 79.558 ± 0.002°
• γ: 67.086 ± 0.002°
• Cell volume: 7683.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No