Information card for entry 2015381

Structure parameters

• Chemical name: Aqua(di-2-pyridylamine)oxalatocopper(II) monohydrate
• Formula: C12 H13 Cu N3 O6
• Calculated formula: C12 H13 Cu N3 O6
• SMILES: [Cu]12([n]3ccccc3Nc3[n]1cccc3)(OC(=O)C(=O)O2)[OH2].O
• Title of publication: Aqua(di-2-pyridylamine)oxalatocopper(II) monohydrate
• Authors of publication: Youngme, Sujittra; Phatchimkun, Jaturong; Chaichit, Narongsak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m267 - m268
• a: 9.3814 ± 0.0001 Å
• b: 9.7427 ± 0.0001 Å
• c: 15.51 ± 0.001 Å
• α: 90°
• β: 103.487 ± 0.001°
• γ: 90°
• Cell volume: 1378.52 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No