Information card for entry 2230706

Structure parameters

• Chemical name: Propane-1,2-diaminium bis(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)mercurate(II) dihydrate
• Formula: C17 H22 Hg N4 O10
• Calculated formula: C17 H22 Hg N4 O10
• SMILES: C1(O[Hg]234([n]5c1cccc5C(O2)=O)[n]1c(C(=O)O4)cccc1C(=O)O3)=O.C(C(C)[NH3+])[NH3+].O.O
• Title of publication: Propane-1,2-diaminium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)mercurate(II) dihydrate
• Authors of publication: Agah, Ali Akbar; Saadati Moshtaghin, Hamid Reza; Notash, Behrouz; Amiri Rudbari, Hadi; Bruno, Giuseppe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m983
• a: 8.627 ± 0.003 Å
• b: 10.253 ± 0.004 Å
• c: 13.307 ± 0.005 Å
• α: 86.33 ± 0.01°
• β: 74.08 ± 0.02°
• γ: 65.18 ± 0.01°
• Cell volume: 1025.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0177
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes