Information card for entry 1566120

Structure parameters

• Formula: C13 H15 Cu N5 O5 S
• Calculated formula: C13 H15 Cu N5 O5 S
• SMILES: [Cu]12([n]3c(C(=O)N2Cc2[n]1cccc2)cncc3)(ON(=O)=O)[O]=S(C)C
• Title of publication: A new mixed-ligand complex of copper(II) containing N-(2-pyridylmethyl)-2-pyrazinecarboxamide (NPyPzCa): Synthesis, molecular and crystal structure and properties of [Cu(NPyPzCa)(NO3)(DMSO)]
• Authors of publication: Khavasi, Hamid Reza; Sasan, Koroush; Hashjin, Shahin Sowlati; Zahedi, Mansour
• Journal of publication: Comptes Rendus Chimie
• Year of publication: 2011
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 563 - 567
• a: 10.8287 ± 0.0015 Å
• b: 20.646 ± 0.002 Å
• c: 15.0174 ± 0.0018 Å
• α: 90°
• β: 100.878 ± 0.011°
• γ: 90°
• Cell volume: 3297.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.356
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No