Information card for entry 4500932

Structure parameters

• Formula: C36 H58 N29 Na3 O43 U2
• Calculated formula: C36 H56 N29 Na3 O43 U2
• SMILES: [U]123(=O)(=O)(ON(=[O]1)=O)([O]=N(=O)O2)[OH][U]12(=O)(=O)([OH]3)(ON(=[O]1)=O)[O]=N(=O)O2.[Na+].[Na+].O.O.O.O.O.O.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3CN6C(=O)N7CN8C(=O)N(C2)C2N(C4)C(=O)N(C82)CN2C7C6N(C2=O)CN(C53)C1=O.O=N(=O)[O-].O.[Na+].O.O.O
• Title of publication: Uranyl‒Alkali Metal Ion Heterometallic Complexes with Cucurbit[6]uril and a Sulfonated Catechol
• Authors of publication: Thuéry, Pierre
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 3282
• a: 26.9173 ± 0.0003 Å
• b: 22.13 ± 0.0002 Å
• c: 11.3881 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6783.66 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No