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Information card for entry 2240187
Preview
| Coordinates | 2240187.cif |
|---|---|
| Structure factors | 2240187.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240187.cif 2240187.hkl |
| 181901 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240187.cif 2240187.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240187.cif 2240187.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240187.cif 2240187.hkl |
| 126943 | 2014-11-12 | cif/ hkl/ Adding structures of 2240187 via cif-deposit CGI script. |
2240187.cif 2240187.hkl |
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Users of the data should acknowledge the original authors of the
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