Information card for entry 7202851

Structure parameters

• Formula: C70 H78 Ba Br6 Cl6 O26 U2
• Calculated formula: C70 H78 Ba Br6 Cl6 O26 U2
• SMILES: [U]123(Oc4c5cc(Br)cc4C[O]1Cc1c(O2)c(cc(Br)c1)COCc1c(O3)c(cc(Br)c1)COC5)(=O)=O.[U]123(Oc4c5cc(Br)cc4C[O]1Cc1c(O2)c(cc(Br)c1)COCc1c(O3)c(cc(Br)c1)COC5)(=O)=O.[Ba]123456789[O]%10CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]7CC[O]8CC[O]9CC%10.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Versatility of {M(30-crown-10)} (M = K+, Ba2+) as a guest in UO22+ complexes of [3.1.3.1]- and [3.3.3]homooxacalixarenes
• Authors of publication: Bernardo Masci; Pierre Thuéry
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 582
• a: 13.4804 ± 0.0006 Å
• b: 29.3642 ± 0.0017 Å
• c: 21.7965 ± 0.0012 Å
• α: 90°
• β: 92.601 ± 0.003°
• γ: 90°
• Cell volume: 8619.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2277
• Weighted residual factors for all reflections included in the refinement: 0.2441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No