Information card for entry 1572338

Structure parameters

• Formula: C44 H78 K2 O8 Zn2
• Calculated formula: C44 H78 K2 O8 Zn2
• Title of publication: Combining Two Relatively Weak Bases (Zn(TMP)2 and KOtBu) for the Regioselective Metalation of Non-Activated Arenes and Heteroarenes
• Authors of publication: Judge, Neil R.; Hevia, Eva
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 12.74441 ± 0.00007 Å
• b: 14.35189 ± 0.00009 Å
• c: 14.07101 ± 0.00007 Å
• α: 90°
• β: 94.028 ± 0.0005°
• γ: 90°
• Cell volume: 2567.32 ± 0.02 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No