Information card for entry 7202853

Structure parameters

• Formula: C132 H216 K4 O48 U2
• Calculated formula: C132 H216 K4 O48 U2
• SMILES: [U]1234([O]([K]5([O]=4[K]4([O]6[U]78(Oc9c%10Cc%11c6c(cc(c%11)C(C)(C)C)COCc6c(O8)c(Cc8c(O7)c(COCc9cc(c%10)C(C)(C)C)cc(c8)C(C)(C)C)cc(c6)C(C)(C)C)(=[O]54)=O)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])c4c5cc(cc4Cc4c(O1)c(cc(c4)C(C)(C)C)COCc1c(O2)c(cc(c1)C(C)(C)C)Cc1c(O3)c(cc(c1)C(C)(C)C)COC5)C(C)(C)C)=O.[K]123456[O]7CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CCOCCOCC[O]6CCOCC7.O.O.O.[K]123456[O]7CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CCOCCOCC[O]6CCOCC7.O.O.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: 12.0923 ± 0.0007 Å
• b: 24.6602 ± 0.0009 Å
• c: 25.5672 ± 0.0016 Å
• α: 90°
• β: 103.061 ± 0.003°
• γ: 90°
• Cell volume: 7426.9 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No