Information card for entry 1501469

Structure parameters

• Formula: C11 H16 Cu N4 O10
• Calculated formula: C11 H16 Cu N4 O10
• SMILES: [Cu]12([N](=[N]C3C(=O)NC(=O)NC=3O1)c1c(cccc1)C(=O)O2)([OH2])[OH2].O.O.O
• Title of publication: 5(2'Carboxy)phenylazo barbiturate diaqua copper(II) trihydrate: Characterization and crystal structure
• Authors of publication: Carmen Enrique; Miguel Quirós; Juan M. Salas; Antonio García; José Daniel Martín
• Journal of publication: Journal of Crystallographic and Spectroscopic Research
• Year of publication: 1993
• Journal volume: 23
• Pages of publication: 407 - 410
• a: 11.432 ± 0.003 Å
• b: 6.927 ± 0.002 Å
• c: 21.289 ± 0.008 Å
• α: 90°
• β: 106.54 ± 0.04°
• γ: 90°
• Cell volume: 1616.1 ± 0.9 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: 0.0418
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes