Information card for entry 7706452

Structure parameters

• Formula: C12 H16 Cu N4 O13 S
• Calculated formula: C12 H16 Cu N4 O13 S
• SMILES: [Cu]1([n]2c(c3[n]1cc(c(c3)C(=O)OC)C(=O)OC)scc2)([OH2])([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Tailoring copper(ii) complexes with pyridine-4,5-dicarboxylate esters for anti-Candida activity.
• Authors of publication: Andrejević, Tina P; Aleksic, Ivana; Počkaj, Marta; Kljun, Jakob; Milivojevic, Dusan; Stevanović, Nevena Lj; Nikodinovic-Runic, Jasmina; Turel, Iztok; Djuran, Miloš I; Glišić, Biljana Đ
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 2627 - 2638
• a: 7.881 ± 0.0003 Å
• b: 12.4005 ± 0.0004 Å
• c: 20.9376 ± 0.0006 Å
• α: 79.593 ± 0.003°
• β: 88.991 ± 0.002°
• γ: 88.486 ± 0.003°
• Cell volume: 2011.66 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No