Information card for entry 4316123

Structure parameters

• Common name: Cu(pytren-2py)
• Formula: C19 H28 Cl2 Cu N6 O8
• Calculated formula: C19 H28 Cl2 Cu N6 O8
• SMILES: [Cu]12345[n]6c7cccc6C[NH]1CC[N]2(CC[NH]3C7)CC[NH]4Cc1cccc[n]51.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Hydrogen and Copper Ion Induced Molecular Reorganizations in Two New Scorpiand-Like Ligands Appended with Pyridine Rings
• Authors of publication: Salvador Blasco; Begoña Verdejo; M. Paz Clares; Carmen E. Castillo; Andrés G. Algarra; Julio Latorre; M. Angeles Máñez; Manuel G. Basallote; Conxa Soriano; Enrique García-España
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7016 - 7027
• a: 15.665 ± 0.0009 Å
• b: 18.409 ± 0.0012 Å
• c: 8.855 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2553.6 ± 0.3 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1947
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2035
• Weighted residual factors for all reflections included in the refinement: 0.2669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No