Information card for entry 7709769

Structure parameters

• Formula: C38 H62 Cu N4 O12
• Calculated formula: C38 H62 Cu N4 O12
• SMILES: [Cu]123([OH2])([OH2])[NH]4CCC[NH]1CC[NH]2CCC[NH]3CC4.O(c1cc2c(cc1)cc(cc2)[C@@H](C(=O)[O-])C)C.O(c1ccc2c(c1)ccc(c2)[C@@H](C(=O)[O-])C)C.O.O.O.O
• Title of publication: A bioinspired redox-modulating copper(II)-macrocyclic complex bearing non-steroidal anti-inflammatory drugs with anti-cancer stem cell activity
• Authors of publication: Johnson, Alice; Iffland, Linda; Northcote-Smith, Joshua; Singh, Kuldip; Ortu, Fabrizio; Apfel, Ulf-Peter; Suntharalingam, Kogularamanan
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 7.917 ± 0.004 Å
• b: 30.223 ± 0.016 Å
• c: 8.837 ± 0.005 Å
• α: 90°
• β: 99.7 ± 0.014°
• γ: 90°
• Cell volume: 2084.2 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1857
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No