Information card for entry 1572339

Structure parameters

• Formula: C52 H82 K2 O8 Zn2
• Calculated formula: C52 H82 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: 18.2697 ± 0.0003 Å
• b: 17.0018 ± 0.0003 Å
• c: 20.8902 ± 0.0003 Å
• α: 90°
• β: 112.777 ± 0.0018°
• γ: 90°
• Cell volume: 5982.85 ± 0.19 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No