Information card for entry 7056401

Structure parameters

• Formula: C38 H52 Cu N2 O6
• Calculated formula: C38 H50 Cu N2 O6
• SMILES: [Cu](OC(=O)[C@@H](C)c1ccc(cc1)CC(C)C)([OH2])(OC(=O)[C@H](C)c1ccc(cc1)CC(C)C)([n]1ccc(cc1)C)[n]1ccc(cc1)C.O
• Title of publication: Four monomeric copper(II) complexes of non-steroidal anti-inflammatory drug Ibuprofen and N-donor ligands: Syntheses, characterization, crystal structures and cytotoxicity studies.
• Authors of publication: Kumar, Santosh; Garg, Shipra; Sharma, Raj Pal; Venugoplan, Paloth; Tenti, Lorenzo; Ferretti, Valeria; Nivelle, Laetitia; Tarpin, Michel; Guillon, Emmanuel
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 8253 - 8262
• a: 10.2706 ± 0.0002 Å
• b: 11.8221 ± 0.0003 Å
• c: 17.2366 ± 0.0003 Å
• α: 104.385 ± 0.0014°
• β: 95.617 ± 0.0014°
• γ: 109.568 ± 0.0013°
• Cell volume: 1872.19 ± 0.07 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No