Information card for entry 7010465

Structure parameters

• Formula: C114 H185.5 N3.5 O29.5 U4
• Calculated formula: C114 N3.5 O29.5 U4
• SMILES: [U]1234(Oc5c6cc(cc5Cc5c(O1)c(cc(c5)C(C)(C)C)COCc1c5O[U]78(Oc9c(Cc5cc(c1)C(C)(C)C)cc(cc9COCc1c5O[U]9(Oc%10c(Cc5cc(c1)C(C)(C)C)cc(cc%10COCc1c5O[U](Oc%10c(Cc5cc(c1)C(C)(C)C)cc(cc%10COC6)C(C)(C)C)(=O)(=O)(O9)(O3)O4)C(C)(C)C)(=O)(=O)(O7)O8)C(C)(C)C)(=O)(=O)O2)C(C)(C)C)(=O)=O.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.O.O.O.OC
• Title of publication: Uranyl ion complexation by medium and large homooxacalixarenes: from mono- to poly-uranate complexes
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Vicens, Jacques; Masci, Bernardo
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 6
• Pages of publication: 867
• a: 42.749 ± 0.009 Å
• b: 17.169 ± 0.005 Å
• c: 43.577 ± 0.01 Å
• α: 90°
• β: 117.829 ± 0.012°
• γ: 90°
• Cell volume: 28285 ± 12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.2728
• Residual factor for significantly intense reflections: 0.1156
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No