Information card for entry 1100159

Structure parameters

• Formula: C9 H14 Cu N2 O6
• Calculated formula: C9 H14 Cu N2 O6
• SMILES: [Cu]12(OC(=O)[C@@H]([OH]1)C)(OC(=O)[C@@H]([OH]2)C)[n]1c[nH]cc1.[Cu]12(OC(=O)[C@H]([OH]1)C)(OC(=O)[C@H]([OH]2)C)[n]1c[nH]cc1
• Title of publication: 'Solid state coordination chemistry of mononuclear mixed-ligand complexes of Ni(II), Cu(II) and Zn(II) with α-hydroxycarboxylic acids and imidazole'
• Authors of publication: Carballo, Rosa; Vazquez-Lopez, Ezequiel M.; Covelo, Berta; Garcia-Martinez, Emilia; Castineiras, Alfonso; Niclos, Juan
• Journal of publication: Polyhedron
• Year of publication: 2004
• Journal volume: 23
• Pages of publication: 1505 - 1518
• a: 5.422 ± 0.003 Å
• b: 13.436 ± 0.007 Å
• c: 17 ± 0.009 Å
• α: 90°
• β: 92.324 ± 0.011°
• γ: 90°
• Cell volume: 1237.4 ± 1.1 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: 0.2235
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.753
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No