Information card for entry 4509280

Structure parameters

• Formula: C30 H34 N20 O22 Re2 U
• Calculated formula: C30 H30 N20 O22 Re2 U
• SMILES: [U]1234(=O)(=O)[O]=C5N6C7N8C(=O)N9C7N5CN5C(=[O]1)N1C7N(C(=O)N(C9)C57)CN5C7N(C1)C(=[O]2)N1C7N(C5=O)CN2C5N(C1)C(=[O]3)N1C5N(C2=O)CN2C3N(C1)C(=[O]4)N(C3N(C2=O)C8)C6.[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].O.O
• Title of publication: Uranyl Ion Complexes with Cucurbit[5]uril: from Molecular Capsules to Uranyl-Organic Frameworks
• Authors of publication: Thuéry, Pierre
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1208 - 1215
• a: 26.4815 ± 0.0011 Å
• b: 26.4815 ± 0.0011 Å
• c: 13.5552 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9505.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No