Information card for entry 7049656

Structure parameters

• Formula: C76 H88 O32 P2 S4 U
• Calculated formula: C76 H78 O32 P2 S4 U
• 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: 13.711 ± 0.0009 Å
• b: 13.9471 ± 0.0006 Å
• c: 22.3786 ± 0.0016 Å
• α: 105.108 ± 0.004°
• β: 100.002 ± 0.003°
• γ: 96.077 ± 0.004°
• Cell volume: 4017 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No