Information card for entry 7050558

Structure parameters

• Formula: C12 H15 Cu N3 O8
• Calculated formula: C12 H15 Cu N3 O8
• SMILES: [Cu]1(OC2=C([O-])C(=O)C2=O)([OH2])([OH2])[n]2ccccc2c2[n]1cc[nH]2.O.O
• Title of publication: Syntheses, crystal structures and magnetic properties of new oxalato-, croconato- and squarato-containing copper(II) complexes
• Authors of publication: José Carranza; Conor Brennan; Jorunn Sletten; Brita Vangdal; Paul Rillema; Francesc Lloret; Miguel Julve
• Journal of publication: New J. Chem.
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 12
• Pages of publication: 1775 - 1783
• a: 8.4848 ± 0.0004 Å
• b: 21.1731 ± 0.0012 Å
• c: 9.3035 ± 0.0005 Å
• α: 90°
• β: 111.533 ± 0.002°
• γ: 90°
• Cell volume: 1554.72 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No