Information card for entry 2014269

Structure parameters

• Formula: C22 H20 Cu N2 O6
• Calculated formula: C22 H20 Cu N2 O6
• SMILES: c1ccc2c[n]3[Cu]4([n]5c(cc6ccccc6c5)C(=O)O4)(OC(=O)c3cc2c1)([OH]C)[OH]C
• Title of publication: Cobalt(II), nickel(II) and copper(II) complexes of isoquinoline-3-carboxylate
• Authors of publication: Okabe, Nobuo; Muranishi, Yasunori; Mamiko, Odoko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: m345 - m347
• a: 10.265 ± 0.002 Å
• b: 6.332 ± 0.002 Å
• c: 15.764 ± 0.001 Å
• α: 90°
• β: 96.879 ± 0.009°
• γ: 90°
• Cell volume: 1017.3 ± 0.4 ų
• Cell temperature: 296 ± 1 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 significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes