Information card for entry 2219123

Structure parameters

• Chemical name: Propane-1,3-diammonium bis[aquachlorido(4-hydroxypyridine-2,6- dicarboxylato-κ^3^O^2^,<i>N</i>,<i>O</i>^6^)mercurate(II)] tetrahydrate
• Formula: C17 H30 Cl2 Hg2 N4 O16
• Calculated formula: C17 H30 Cl2 Hg2 N4 O16
• SMILES: c12cc(cc3C(=O)O[Hg]([n]23)(OC1=O)(Cl)[OH2])O.C(CC[NH3+])[NH3+].O.O.c12cc(cc3C(O[Hg]([n]23)(OC1=O)(Cl)[OH2])=O)O.O.O
• Title of publication: Propane-1,3-diammonium bis[aquachlorido(4-hydroxypyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)mercurate(II)] tetrahydrate
• Authors of publication: Aghabozorg, Hossein; Bagheri, Sara; Heidari, Mohammad; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1065 - m1066
• a: 29.2207 ± 0.0013 Å
• b: 6.763 ± 0.0003 Å
• c: 15.4913 ± 0.0007 Å
• α: 90°
• β: 114.513 ± 0.001°
• γ: 90°
• Cell volume: 2785.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes