Information card for entry 2013053

Structure parameters

• Chemical name: Dihydro[2.2.2]cryptand (2+) di-μ-hydroxo-bis[bis(nitrato-κ^2^O,O')dioxouranium(VI)] monohydrate
• Formula: C18 H42 N6 O25 U2
• Calculated formula: C18 H42 N6 O25 U2
• SMILES: C1COCCOCC[NH+]2CCOCCOCC[NH+]1CCOCCOCC2.N1(=[O][U]23(=O)(O1)(=O)(ON(=[O]2)=O)[OH][U]12(=O)(=O)(ON(=[O]1)=O)(ON(=[O]2)=O)[OH]3)=O.O
• Title of publication: Dihydro[2.2.2]cryptand di-μ-hydroxo-bis[bis(nitrato-κ^2^<i>O</i>,<i>O</i>')dioxouranium(VI)] monohydrate
• Authors of publication: Thuéry, Pierre; Masci, Bernardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: m556 - m558
• a: 9.0595 ± 0.0005 Å
• b: 9.8517 ± 0.0005 Å
• c: 20.8019 ± 0.0012 Å
• α: 86.528 ± 0.003°
• β: 82.042 ± 0.003°
• γ: 74.826 ± 0.003°
• Cell volume: 1774.04 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes