Information card for entry 4307170

Structure parameters

• Formula: C33 H27 B Br6 Cl2 Cu N7
• Calculated formula: C33 H27 B Br6 Cl2 Cu N7
• SMILES: [Cu]12([n]3n(c(c(Br)c3Br)c3ccc(cc3)C)[BH](n3[n]1c(Br)c(Br)c3c1ccc(cc1)C)n1[n]2c(Br)c(Br)c1c1ccc(cc1)C)[N]#CC.ClCCl
• 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: 20.948 ± 0.009 Å
• b: 10.025 ± 0.004 Å
• c: 34.381 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7220 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No