Information card for entry 1572339

Structure parameters

• Formula: C52 H82 K2 O8 Zn2
• Calculated formula: C52 H82 K2 O8 Zn2
• SMILES: [Zn]12([O]([K]([O]1C(C)(C)C)([O]1CCCC1)[O]1CCCC1)(C(C)(C)C)[Zn]1([O]2([K]([O]1C(C)(C)C)([O]1CCCC1)[O]1CCCC1)C(C)(C)C)c1cc2c(cc1)cccc2)c1cc2c(cc1)cccc2
• Title of publication: Combining two relatively weak bases (Zn(TMP)₂ and KO<i>t</i>Bu) 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
• Journal volume: 15
• Journal issue: 36
• Pages of publication: 14757 - 14765
• 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