Information card for entry 7202850

Structure parameters

• Formula: C74 H80 Ba O18 U
• Calculated formula: C74 H80 Ba O18 U
• SMILES: [U]123(Oc4c5cc(cc4Cc4c(O1)c(cc(c4)c1ccccc1)COCc1c(O2)c(cc(c1)c1ccccc1)Cc1c(O3)c(cc(c1)c1ccccc1)COC5)c1ccccc1)(=[O][Ba]123456789[O]%10CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]7CC[O]8CC[O]9CC%10)=O
• 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: 25.358 ± 0.001 Å
• b: 12.341 ± 0.0009 Å
• c: 23.866 ± 0.0015 Å
• α: 90°
• β: 114.062 ± 0.004°
• γ: 90°
• Cell volume: 6819.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0765
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No