Information card for entry 7202852

Structure parameters

• Formula: C78 H96 Ba2 O22 S4 U2
• Calculated formula: C78 H96 Ba2 O22 S4 U2
• SMILES: [U]123(=O)(=O)Oc4c5cc(C)cc4Cc4c(O1)c(cc(c4)C)C[O]1[Ba]4([O]=S(C)C)([O]=S(C)C)([OH]C)[O]2c2c(C1)cc(C)cc2Cc1c(c(cc(c1)C)COC5)[O]3[Ba]1([O]=S(C)C)([O]=S(C)C)([OH]C)[O]2Cc3c5O[U]67(=O)(=O)Oc8c(cc(cc8Cc5cc(c3)C)C)COCc3c([O]46)c(Cc4c([O]17)c(C2)cc(c4)C)cc(c3)C
• 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: 15.223 ± 0.003 Å
• b: 18.754 ± 0.003 Å
• c: 16.684 ± 0.003 Å
• α: 90°
• β: 106.362 ± 0.009°
• γ: 90°
• Cell volume: 4570.2 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No