Information card for entry 4307169

Structure parameters

• Formula: C30 H25 B Br3 N6 Tl
• Calculated formula: C30 H25 B Br3 N6 Tl
• SMILES: [BH]12n3c(c(c(c4ccccc4)[n]3[Tl]([n]3c(c(Br)c(n13)C)c1ccccc1)[n]1c(c(Br)c(n21)C)c1ccccc1)Br)C
• 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: 18.3335 ± 0.0018 Å
• b: 18.3335 ± 0.0018 Å
• c: 8.0474 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2342.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No