Information card for entry 7049661

Structure parameters

• Formula: C100 H103 O30 P3 S4 U
• Calculated formula: C100 H103 O30 P3 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: 18.3929 ± 0.0003 Å
• b: 25.4078 ± 0.0006 Å
• c: 20.6753 ± 0.0005 Å
• α: 90°
• β: 93.6933 ± 0.0014°
• γ: 90°
• Cell volume: 9642 ± 0.4 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: 0.0499
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No