Information card for entry 4500936

Structure parameters

• Formula: C48 H92 N25 Na3 O60 S4 U2
• Calculated formula: C48 H86 N25 Na3 O60 S4 U2
• SMILES: [U]1(=O)(=O)(Oc2c(O)cc(S(=O)(=O)[O-])cc2S(O1)(=O)=O)([OH2])([OH2])[OH2].[U]1(=O)(=O)(Oc2c(O)cc(S(=O)(=O)[O-])cc2S(=O)(=O)O1)([OH2])([OH2])[OH2].[Na+].[Na+].[Na+].O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N(C5N(C1=O)C4)C2.O.O.O.O.O.O.O.O.O=N(=O)[O-].O.O.O.O.O.O.O.O.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: 15.1238 ± 0.0002 Å
• b: 21.4542 ± 0.0005 Å
• c: 26.8055 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8697.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No