Information card for entry 4307168

Structure parameters

• Formula: C33 H21 B Br3 Cl4 N6 Tl
• Calculated formula: C33 H21 B Br3 Cl4 N6 Tl
• SMILES: [Tl]12[n]3n([BH](n4[n]1c(c(Br)c4)c1ccc(Cl)cc1)n1[n]2c(c(Br)c1)c1ccc(Cl)cc1)cc(Br)c3c1ccc(Cl)cc1.Clc1ccccc1
• Title of publication: Unusual Polybrominated Polypyrazolylborates and Their Copper(I) Complexes: Synthesis, Characterization, and Catalytic Activity
• Authors of publication: Glen P. A. Yap; Fernando Jove; Juan Urbano; Eleuterio Alvarez; Swiatoslaw Trofimenko; M. Mar Díaz-Requejo; Pedro J. Pérez
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 780 - 787
• a: 10.39 ± 0.004 Å
• b: 11.299 ± 0.004 Å
• c: 15.977 ± 0.006 Å
• α: 99.3 ± 0.005°
• β: 95 ± 0.005°
• γ: 103.33 ± 0.005°
• Cell volume: 1785.9 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.226
• Weighted residual factors for all reflections included in the refinement: 0.2284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No