Information card for entry 7131039

Structure parameters

• Formula: C45.51 H58.03 B11 Br5 N O3.84
• Calculated formula: C45.508 H58.016 B11 Br5 N O3.836
• Title of publication: Palladium-catalyzed B7-11 penta-arylation of the {CB₁₁} monocarborane cluster.
• Authors of publication: Jin, Yujie; Sun, Jizeng; Zhang, Kang; Liu, Jiyong; Wörle, Michael; Duttwyler, Simon
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 67 - 70
• a: 12.7612 ± 0.0003 Å
• b: 14.7509 ± 0.0003 Å
• c: 16.4625 ± 0.0004 Å
• α: 67.077 ± 0.001°
• β: 74.749 ± 0.001°
• γ: 69.03 ± 0.001°
• Cell volume: 2637.44 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No