Information card for entry 4317055

Structure parameters

• Formula: C208 H184 B4 Cu4 N24
• Calculated formula: C208 H184 B4 Cu4 N24
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12[n](cccc2)[Cu]23([n]4c(C[N]2(C1)Cc1[n]3cccc1)cccc4)[n]1ccc(cc1)c1cc[n](cc1)[Cu]123[N](Cc4cccc[n]14)(Cc1cccc[n]21)Cc1[n]3cccc1.[N]12(Cc3[n](cccc3)[Cu]2([n]2c(C1)cccc2)[n]1ccc(cc1)c1ccncc1)Cc1ncccc1.n1ccc(cc1)c1ccncc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[N]12(Cc3[n](cccc3)[Cu]2([n]2c(C1)cccc2)[n]1ccc(cc1)c1ccncc1)Cc1ncccc1
• 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: 9.3559 ± 0.0003 Å
• b: 15.6108 ± 0.0004 Å
• c: 57.3203 ± 0.0015 Å
• α: 90°
• β: 91.534 ± 0.002°
• γ: 90°
• Cell volume: 8368.8 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No