Information card for entry 7050759

Structure parameters

• Formula: C45 H69 N O9 U
• Calculated formula: C45 H69 N O9 U
• SMILES: [U]12(Oc3c4cc(cc3COCc3c(O1)c(cc(c3)C(C)(C)C)COCc1c(O2)c(cc(c1)C(C)(C)C)COC4)C(C)(C)C)(=O)=O.[NH2+](CCCC)CCCC.OC
• Title of publication: Trigonal versus tetragonal or pentagonal coordination of the uranyl ion by hexahomotrioxacalix[3]arenes: solid state and solution investigations
• Authors of publication: Masci, Bernardo; Nierlich, Martine; Thuéry, Pierre
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 120
• a: 25.2169 ± 0.0006 Å
• b: 16.501 ± 0.0005 Å
• c: 24.4065 ± 0.0007 Å
• α: 90°
• β: 112.739 ± 0.002°
• γ: 90°
• Cell volume: 9366.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No