Information card for entry 2023180

Structure parameters

• Chemical name: Pentaaqua(cucurbit[6]uril-κ^2^<i>O</i>,<i>O</i>')(nitrato-κ^2^<i>O</i>,<i>O</i>')praseodymium(III) dinitrate 9.56-hydrate
• Formula: C36 H65.11 N27 O35.56 Pr
• Calculated formula: C36 H65.11 N27 O35.555 Pr
• Title of publication: The crystal structure of a mononuclear Pr^III complex with cucurbit[6]uril.
• Authors of publication: Fedorenko, George V.; Zbruyev, Oleksandr I.; Pavlishchuk, Anna V.; Oleksenko, Lyudmila P.; Shova, Sergiu G.; Chebanov, Valentyn A.; Pavlishchuk, Vitaly V.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 7
• Pages of publication: 789 - 794
• a: 24.1937 ± 0.0003 Å
• b: 17.01202 ± 0.00019 Å
• c: 28.6422 ± 0.0003 Å
• α: 90°
• β: 90.5965 ± 0.0011°
• γ: 90°
• Cell volume: 11788 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No