Information card for entry 7131037

Structure parameters

• Formula: C41.5 H50 B11 Br5 N O2.5
• Calculated formula: C41.5 H50 B11 Br5 N O2.5
• 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: 11.455 ± 0.002 Å
• b: 12.268 ± 0.002 Å
• c: 17.83 ± 0.003 Å
• α: 92.876 ± 0.006°
• β: 96.299 ± 0.006°
• γ: 106.337 ± 0.006°
• Cell volume: 2381.3 ± 0.7 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: 0.0952
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1957
• Weighted residual factors for all reflections included in the refinement: 0.2141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• 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