Information card for entry 7007185

Structure parameters

• Formula: C60 H71 Cl2 N3 O4 U
• Calculated formula: C60 H71 Cl2 N3 O4 U
• SMILES: [U]123(Cl)(Cl)(Oc4c5cc(cc4Cc4c(O1)c(cc(c4)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)Cc1c([OH]3)c(cc(c1)C(C)(C)C)C5)C(C)(C)C)([n]1ccccc1)[n]1ccccc1.[n+]1(ccccc1)C
• Title of publication: Synthesis, crystal structure and reactivity of uranium(IV) complexes with p-tert-butylcalix[4]arene ligands.
• Authors of publication: Salmon, Lionel; Thuéry, Pierre; Asfari, Zouhair; Ephritikhine, Michel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 24
• Pages of publication: 3006 - 3014
• a: 18.8975 ± 0.0002 Å
• b: 12.0922 ± 0.0002 Å
• c: 23.9165 ± 0.0005 Å
• α: 90°
• β: 103.346 ± 0.0005°
• γ: 90°
• Cell volume: 5317.63 ± 0.15 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: 0.0323
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No