Information card for entry 7050527

Structure parameters

• Common name: 01sw015
• Formula: C138 H170 Cl6 O12 U3
• Calculated formula: C138 H170 Cl6 O12 U3
• SMILES: c12c3cc(cc1Cc1cc(cc4Cc5cc(cc(Cc6c(O[U]789(Oc14)([O]2C)[Cl][U]12(Oc4c%10cc(cc4Cc4c(OC)c(cc(c4)C(C)(C)C)Cc4c(O1)c(cc(c4)C(C)(C)C)Cc1c(OC)c(C%10)cc(c1)C(C)(C)C)C(C)(C)C)([Cl]7)[Cl][U]14(Oc7c%10Cc%11c(c(cc(c%11)C(C)(C)C)Cc%11cc(cc(Cc%12cc(cc(Cc7cc(c%10)C(C)(C)C)c%12OC)C(C)(C)C)c%11O1)C(C)(C)C)[O]4C)([Cl]2)([Cl]8)[Cl]9)c(C3)cc(c6)C(C)(C)C)c5OC)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Uranium complexes with dianionic O-methylated calix[4]arene ligands
• Authors of publication: Old, Jamie; Danopoulos, Andreas A.; Winston, Scott
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 4
• Pages of publication: 672
• a: 20.796 ± 0.004 Å
• b: 36.322 ± 0.007 Å
• c: 23.03 ± 0.005 Å
• α: 90°
• β: 101.92 ± 0.03°
• γ: 90°
• Cell volume: 17021 ± 6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.2183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No