Information card for entry 2207212

Structure parameters

• Chemical name: (S)-(-)-N,α-dimethylbenzylammonium dioxo[7,15,23-tri-tert-butyl-3,11,19-trioxatetracyclo[19.3.1.1^5,9^.1^13,17^] heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-25,26,27-triolato]uranium trichloromethane solvate
• Formula: C46 H60 Cl3 N O8 U
• Calculated formula: C46 H60 Cl3 N O8 U
• SMILES: [U]1234(Oc5c7cc(cc5C[O]1Cc1cc(cc(c1O2)C[O]3Cc1c(O4)c(cc(c1)C(C)(C)C)COC7)C(C)(C)C)C(C)(C)C)(=O)=O.[NH2+]([C@@H](C)c1ccccc1)C.C(Cl)(Cl)Cl
• Title of publication: The chloroform-solvated uranyl complex of <i>p</i>-<i>tert</i>-butylhexahomotrioxacalix[3]arene with the chiral counter-ion (<i>S</i>)-(–)-<i>N</i>,α-dimethylbenzylammonium
• Authors of publication: Masci, Bernardo; Thuéry, Pierre
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m2278 - m2280
• a: 9.6605 ± 0.0003 Å
• b: 21.2825 ± 0.001 Å
• c: 22.8491 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4697.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes