Information card for entry 2230581

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^)cadmate dihydrate
• Formula: C17 H22 Cd N4 O10
• Calculated formula: C17 H22 Cd N4 O10
• SMILES: [NH3+]CC([NH3+])C.[Cd]1234(OC(=O)c5[n]1c(ccc5)C(=O)O2)OC(=O)c1[n]4c(C(=O)O3)ccc1.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^)cadmate dihydrate
• Authors of publication: Aghabozorg, Hossein; Khazaie, Zeynab; Agah, Ali Akbar; Saemi, Maryam; Notash, Behrouz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m982
• a: 8.6227 ± 0.0017 Å
• b: 10.133 ± 0.002 Å
• c: 13.448 ± 0.003 Å
• α: 81.36 ± 0.03°
• β: 76.73 ± 0.03°
• γ: 65.38 ± 0.03°
• Cell volume: 1037.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes