Information card for entry 7049654

Structure parameters

• Formula: C60 H92 Cu2 N8 O26 S4 U2
• Calculated formula: C60 H92 Cu2 N8 O26 S4 U2
• Title of publication: The sulfonate group as a ligand: a fine balance between hydrogen bonding and metal ion coordination in uranyl ion complexes.
• Authors of publication: Thuéry, Pierre; Atoini, Youssef; Harrowfield, Jack
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 24
• Pages of publication: 8756 - 8772
• a: 11.6903 ± 0.0006 Å
• b: 11.6969 ± 0.0005 Å
• c: 14.5245 ± 0.0008 Å
• α: 94.145 ± 0.003°
• β: 97.373 ± 0.003°
• γ: 107.703 ± 0.003°
• Cell volume: 1863.32 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No