Information card for entry 7007409

Structure parameters

• Formula: C67 H58 Cl5 N5 O6 U2
• Calculated formula: C67 H58 Cl5 N5 O6 U2
• SMILES: [U]12(Cl)(Cl)(Cl)Oc3c4cccc3Cc3c(O1)c(ccc3)Cc1c(O2)c(ccc1)Cc1c2O[U]3(Cl)(Cl)(Oc5c(Cc2ccc1)cccc5Cc1c(O3)c(ccc1)C4)[n]1ccccc1.[nH+]1ccccc1.[nH+]1ccccc1.[nH+]1ccccc1.n1ccccc1
• Title of publication: Synthesis and crystal structure of uranium(IV) complexes with calix[n]arenes (n = 4, 6 and 8): mononuclear, polynuclear and 1D polymeric species.
• Authors of publication: Salmon, Lionel; Thuéry, Pierre; Ephritikhine, Michel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 30
• Pages of publication: 3629 - 3637
• a: 14.6847 ± 0.0005 Å
• b: 21.1309 ± 0.0007 Å
• c: 20.9186 ± 0.0004 Å
• α: 90°
• β: 106.721 ± 0.002°
• γ: 90°
• Cell volume: 6216.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No