Information card for entry 2240187

Structure parameters

• Common name: Trimeric bis(1-<i>tert</i>-butyl acetoacetato)zinc(II)
• Chemical name: Hexakis(μ~2~-4-<i>tert</i>-butoxy-4-oxobut-2-en-2-olato)-1:2κ^6^<i>O</i>^2^,<i>O</i>^4^:<i>O</i>^2^;2:3κ^6^<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^4^;1:3κ^3^<i>O</i>^2^,<i>O</i>^4^:<i>O</i>^2^;3:1κ^3^<i>O</i>^2^,<i>O</i>^4^:<i>O</i>^2^-trizinc,
• Formula: C48 H78 O18 Zn3
• Calculated formula: C48 H78 O18 Zn3
• SMILES: CC1=CC(OC(C)(C)C)=[O][Zn]2345[O]1[Zn]16([O]7C(C)=CC(=[O][Zn]897([O]1C(C)=CC(=[O]9)OC(C)(C)C)[O]6C(C)=CC(=[O]8)OC(C)(C)C)OC(C)(C)C)([O]2C(C)=CC(=[O]4)OC(C)(C)C)[O]3C(C)=CC(=[O]5)OC(C)(C)C
• Title of publication: Crystal structure of hexakis(μ~2~-4-<i>tert</i>-butoxy-4-oxobut-2-en-2-olato)trizinc
• Authors of publication: Shtokvish, Olgerd O.; Koval, Lyudmila I.; Pekhnyo, Vasyl I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 483 - 485
• a: 9.7816 ± 0.0002 Å
• b: 16.9347 ± 0.0004 Å
• c: 17.5319 ± 0.0004 Å
• α: 90°
• β: 101.096 ± 0.001°
• γ: 90°
• Cell volume: 2849.84 ± 0.11 ų
• Cell temperature: 100.1 ± 0.1 K
• Ambient diffraction temperature: 100.1 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes