Information card for entry 1565466

Structure parameters

• Common name: nasr_1
• Chemical name: nasr_1
• Formula: C24 H34 Cu N12 O8
• Calculated formula: C24 H34 Cu N12 O8
• SMILES: C1(NC(=CC(=O)[N]=1[Cu]([N]1=C(NC(=CC1=O)C)N)([N]1=C(NC(=CC1=O)C)N)[N]1=C(NC(=CC1=O)C)N)C)N.[O-]C(=O)C.[O-]C(=O)C
• 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: 14.212 ± 0.001 Å
• b: 14.212 ± 0.001 Å
• c: 16.6729 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3367.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No