Information card for entry 4307167

Structure parameters

• Formula: C34 H21 B Br6 Cl3 N6 Tl
• Calculated formula: C34 H21 B Br6 Cl3 N6 Tl
• SMILES: [Tl]12[n]3n([BH](n4[n]1c(Br)c(Br)c4c1ccc(Cl)cc1)n1[n]2c(Br)c(Br)c1c1ccc(Cl)cc1)c(c(Br)c3Br)c1ccc(Cl)cc1.c1ccccc1C
• 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: 13.062 ± 0.007 Å
• b: 12.861 ± 0.007 Å
• c: 23.588 ± 0.013 Å
• α: 90°
• β: 94.843 ± 0.009°
• γ: 90°
• Cell volume: 3948 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1281
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No