Information card for entry 2013667

Structure parameters

• Formula: C71 H89 Li N6 O9 U
• Calculated formula: C71 H89 Li N6 O9 U
• SMILES: [U]123(=O)(=O)Oc4c5cc(cc4Cc4c(O1)c(cc(c4)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)Cc1c(O3)c(cc(c1)C(C)(C)C)C[NH+](C5)C)C(C)(C)C.[Li]([OH2])([OH2])([n]1ccccc1)[n]1ccccc1.O.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: A uranyl ion complex of <i>N</i>-methyl-<i>p</i>-<i>tert</i>-butyldihomoammoniocalix[4]arene with diaquadipyridinelithium as counter-ion
• Authors of publication: Thuéry, Pierre; Takemura, Hiroyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: m384 - m386
• a: 20.8644 ± 0.0016 Å
• b: 16.6147 ± 0.0013 Å
• c: 19.715 ± 0.0014 Å
• α: 90°
• β: 96.321 ± 0.005°
• γ: 90°
• Cell volume: 6792.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1198
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes