Information card for entry 4503419

Structure parameters

• Formula: C13 H15 Cu N3 O6
• Calculated formula: C13 H15 Cu N3 O6
• SMILES: [Cu]12(OC(=O)CC(=O)O1)([n]1ccccc1Nc1[n]2cccc1)[OH2].O
• Title of publication: Supramolecular Networks in Copper(II) Malonate Complexes
• Authors of publication: Delgado, Fernando S.; Lahoz, Fernando; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 3219
• a: 7.2233 ± 0.0005 Å
• b: 9.617 ± 0.0005 Å
• c: 11.4125 ± 0.0009 Å
• α: 87.67 ± 0.006°
• β: 71.7 ± 0.006°
• γ: 74.751 ± 0.005°
• Cell volume: 725.43 ± 0.09 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: 0.057
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No