Information card for entry 4317051

Structure parameters

• Formula: C44 H41 B Cu N5
• Calculated formula: C44 H41 B Cu N5
• SMILES: [Cu]123([N](Cc4[n]1cccc4)(Cc1[n]3cccc1)Cc1[n]2cccc1)[N]#CC.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1
• 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: 13.1779 ± 0.0004 Å
• b: 12.6607 ± 0.0004 Å
• c: 22.1937 ± 0.0007 Å
• α: 90°
• β: 91.45°
• γ: 90°
• Cell volume: 3701.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No