Information card for entry 4317058

Structure parameters

• Formula: C44 H41 B Cl Cu N5
• Calculated formula: C44 H41 B Cl Cu N5
• SMILES: [Cu]123(Cl)[N](Cc4[n]3cccc4)(Cc3[n]1cccc3)Cc1[n]2cccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C
• 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: 14.1138 ± 0.0004 Å
• b: 17.7509 ± 0.0005 Å
• c: 15.0255 ± 0.0004 Å
• α: 90°
• β: 100.667 ± 0.001°
• γ: 90°
• Cell volume: 3699.33 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No