Information card for entry 7131036

Structure parameters

• Formula: C39.71 H51.76 B11 I0.05 N O2
• Calculated formula: C39.7066 H51.7555 B11 I0.0489 N O2
• 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: 10.528 ± 0.003 Å
• b: 12.446 ± 0.004 Å
• c: 16.138 ± 0.005 Å
• α: 81.066 ± 0.014°
• β: 71.006 ± 0.011°
• γ: 78.919 ± 0.01°
• Cell volume: 1952.4 ± 1 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: 0.0493
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No