Information card for entry 1565467

Structure parameters

• Formula: C14 H26 Cu N6 O9
• Calculated formula: C14 H26 Cu N6 O9
• SMILES: C1(=O)C=C(C)NC(=[N]1[Cu]([N]1C(=O)C=C(C)NC=1N)([OH2])[OH2])N.C(=O)(C)[O-].C(=O)(C)[O-].O
• Title of publication: Crystal structure, Hirshfeld surface analysis and physicochemical studies of two new Cu(II) complexes with the ligand 2-amino-6-methylpyrimidin-4-(1H)-one
• Authors of publication: Boubakri, Rim; Jelsch, Christian; Lefebvre, Frédéric; Kaminsky, Werner; Nasr, Cherif Ben; Kaabi, Kamel
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 502
• Pages of publication: 119289
• a: 12.1887 ± 0.001 Å
• b: 12.3732 ± 0.0008 Å
• c: 14.2797 ± 0.0008 Å
• α: 90°
• β: 98.751 ± 0.006°
• γ: 90°
• Cell volume: 2128.5 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No