Information card for entry 2230699

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^)cuprate(II) tetrahydrate
• Formula: C17 H26 Cu N4 O12
• Calculated formula: C17 H26 Cu N4 O12
• SMILES: [Cu]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.O.O.O.O.[NH3+]CC([NH3+])C
• 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^)cuprate(II) tetrahydrate
• Authors of publication: Aghabozorg, Hossein; Agah, Ali Akbar; Notash, Behrouz; Mirzaei, Masoud
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m992 - m993
• a: 20.919 ± 0.004 Å
• b: 8.2015 ± 0.0016 Å
• c: 12.739 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2185.6 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes