Information card for entry 7049655

Structure parameters

• Formula: C176 H183 O58 P5 S8 U2
• Calculated formula: C176 H175 O58 P5 S8 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: 16.8351 ± 0.0004 Å
• b: 23.7794 ± 0.0012 Å
• c: 23.8357 ± 0.0011 Å
• α: 70.701 ± 0.002°
• β: 79.095 ± 0.003°
• γ: 89.039 ± 0.003°
• Cell volume: 8832.5 ± 0.7 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: 0.0847
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No