Information card for entry 4317059

Structure parameters

• Formula: C18 H18 Br Cl Cu N4 O4
• Calculated formula: C18 H18 Br Cl Cu N4 O4
• SMILES: Br[Cu]123[n]4ccccc4C[N]3(Cc3[n]2cccc3)Cc2[n]1cccc2.Cl(=O)(=O)(=O)[O-]
• Title of publication: Structural Comparison of Copper(I) and Copper(II) Complexes with Tris(2-pyridylmethyl)amine Ligand
• Authors of publication: William T. Eckenhoff; Tomislav Pintauer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10617 - 10626
• a: 14.2907 ± 0.0006 Å
• b: 9.5062 ± 0.0004 Å
• c: 29.7578 ± 0.0013 Å
• α: 90°
• β: 92.381 ± 0.001°
• γ: 90°
• Cell volume: 4039.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No