Information card for entry 2237749

Structure parameters

• Common name: [Zn~3~(Et)~2~(MalO)~4~]^.^2(C~7~H~8~)
• Chemical name: Diethyl(μ~3~-2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^4^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^:<i>O</i>^3^)tris(μ~2~-2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^3^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^)trizinc toluene disolvate
• Formula: C42 H46 O12 Zn3
• Calculated formula: C42 H46 O12 Zn3
• SMILES: [Zn]12(CC)OC3=C(OC=CC3=[O][Zn]([O]=C3C(O2)=C(OC=C3)C)[O]=C2C=COC(=C2O[Zn](CC)[O]=C2C=COC(=C2O1)C)C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Diethyl(μ~3~-2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^4^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^:<i>O</i>^3^)tris(μ~2~-2-methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^3^<i>O</i>^3^,<i>O</i>^4^:<i>O</i>^3^)trizinc toluene disolvate
• Authors of publication: Petrus, Rafał; Petrus, Joanna; Paszek, Karolina; Sobota, Piotr
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: m281 - m282
• a: 10.125 ± 0.003 Å
• b: 11.949 ± 0.004 Å
• c: 34.653 ± 0.006 Å
• α: 90°
• β: 90.2 ± 0.02°
• γ: 90°
• Cell volume: 4192 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0399
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes