Information card for entry 4503420

Structure parameters

• Formula: C11 H13 Cu N3 O6
• Calculated formula: C11 H9 Cu N3 O6
• SMILES: [Cu]12(OC(=O)CC(=O)O1)(n1cc[nH]c1c1[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: 7.0083 ± 0.0008 Å
• b: 10.2625 ± 0.0016 Å
• c: 10.3339 ± 0.0012 Å
• α: 103.012 ± 0.009°
• β: 103.305 ± 0.009°
• γ: 106.116 ± 0.01°
• Cell volume: 660.83 ± 0.16 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: 0.1234
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No