Information card for entry 7027724

Structure parameters

• Formula: C42 H67 N O11 U
• Calculated formula: C42 H60 N O11 U
• SMILES: [U]12(Oc3c4cc(cc3COCc3c(O2)c(COCc2c(O1)c(COC4)cc(c2)C(C)(C)C)cc(c3)C(C)(C)C)C(C)(C)C)(=O)=O.[NH+](CC)(CC)CC.O.O.O
• Title of publication: An unprecedented trigonal coordination geometry for the uranyl ion in its complex with p-tert-butylhexahomotrioxacalix[3]arene
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Masci, Bernardo; Asfari, Zouhair; Vicens, Jacques
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 18
• Pages of publication: 3151
• a: 16.464 ± 0.003 Å
• b: 14.203 ± 0.002 Å
• c: 19.59 ± 0.002 Å
• α: 90°
• β: 91.844 ± 0.009°
• γ: 90°
• Cell volume: 4578.5 ± 1.2 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 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: 0.1384
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No