Information card for entry 2015701

Structure parameters

• Chemical name: Aqua(di-2-pyridylamine-κ^2^N,N')(malonato-κ^2^O,O')copper(II) monohydrate
• Formula: C13 H15 Cu N3 O6
• Calculated formula: C13 H15 Cu N3 O6
• SMILES: [Cu]12(OC(=O)CC(=O)O1)([OH2])[n]1ccccc1Nc1[n]2cccc1.O
• Title of publication: Aqua(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')(malonato-κ^2^<i>O</i>,<i>O</i>')copper(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: 12
• Pages of publication: m602 - m603
• a: 7.2409 ± 0.0001 Å
• b: 9.6351 ± 0.0002 Å
• c: 11.438 ± 0.00001 Å
• α: 87.815 ± 0.001°
• β: 71.7 ± 0.001°
• γ: 74.844 ± 0.001°
• Cell volume: 730.44 ± 0.019 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: 0.0398
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes