Information card for entry 4503423

Structure parameters

• Formula: C27 H28 Cu2 N6 O15
• Calculated formula: C27 H18 Cu2 N6 O15
• SMILES: [Cu]12(OC(=O)CC(=[O]1)O[Cu]1([n]3cccc4ccc5ccc[n]1c5c34)([OH2])[OH2])([n]1cccc3ccc4ccc[n]2c4c13)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O.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: 7.986 ± 0.0002 Å
• b: 39.54 ± 0.0016 Å
• c: 10.227 ± 0.0005 Å
• α: 90°
• β: 98.71 ± 0.003°
• γ: 90°
• Cell volume: 3192.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No