Information card for entry 2205680

Structure parameters

• Chemical name: Bis(propane-1,2-diaminium) tetraaquadi-μ~2~-sulfato-disulfatotetraoxodiuranate(VI) dihydrate
• Formula: C6 H36 N4 O26 S4 U2
• Calculated formula: C6 H36 N4 O26 S4 U2
• SMILES: O=[U]1(=O)([OH2])([OH2])(OS(=O)(=O)[O-])OS(=O)(=O)O[U](=O)(=O)([OH2])([OH2])(OS(=O)(=O)[O-])OS(=O)(=O)O1.C(C(C)[NH3+])[NH3+].C(C(C)[NH3+])[NH3+].O.O
• Title of publication: (C~3~H~12~N~2~)~2~[UO~2~(H~2~O)~2~(SO~4~)~2~]~2~·2H~2~O: an organically templated uranium sulfate with a novel dimer type
• Authors of publication: Doran, Michael B.; Norquist, Alexander J.; O'Hare, Dermot
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m881 - m884
• a: 7.3983 ± 0.0002 Å
• b: 7.6333 ± 0.0002 Å
• c: 12.5946 ± 0.0005 Å
• α: 95.1761 ± 0.0012°
• β: 94.6412 ± 0.0013°
• γ: 96.578 ± 0.002°
• Cell volume: 700.7 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0268
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for all reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes