Information card for entry 2229586

Structure parameters

• Chemical name: <i>catena</i>-Poly[bis(propane-1,3-diaminium) [[aqua(sulfato-κ<i>O</i>)bis(sulfato-κ^2^<i>O</i>,<i>O</i>')cerate(IV)]- μ-sulfato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>''] dihydrate]
• Formula: C6 H30 Ce N4 O19 S4
• Calculated formula: C6 H30 Ce N4 O19 S4
• SMILES: [Ce]123(OS(=O)(=O)[O-])(OS(=O)(=O)O1)(OS(=O)(=O)O2)(OS(=O)(=O)O3)([OH2])[O]=S1(O[Ce]23(OS(=O)(=O)[O-])(O1)(OS(=O)(=O)O2)(OS(=O)(=O)O3)[OH2])=O.O.O.[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].O.O.[NH3+]CCC[NH3+].[NH3+]CCC[NH3+]
• Title of publication: <i>catena</i>-Poly[bis(propane-1,3-diaminium) [[aqua(sulfato-κ<i>O</i>)bis(sulfato-κ^2^<i>O</i>,<i>O</i>')cerate(IV)]-μ-sulfato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>''] dihydrate]
• Authors of publication: Meer, Ali Farooq; Ahmad, Saeed; Sharif, Shahzad; Khan, Islam Ullah; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m413
• a: 8.9459 ± 0.0001 Å
• b: 20.4497 ± 0.0003 Å
• c: 12.8688 ± 0.0002 Å
• α: 90°
• β: 99.535 ± 0.001°
• γ: 90°
• Cell volume: 2321.71 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes