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Information card for entry 2241338
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| Coordinates | 2241338.cif |
|---|---|
| Structure factors | 2241338.hkl |
| Original IUCr paper | HTML |
| Common name | tris(acetylacetonato)iron(III) |
|---|---|
| Chemical name | Tris(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')iron(III) |
| Formula | C15 H21 Fe O6 |
| Calculated formula | C15 H21 Fe O6 |
| SMILES | [Fe]123(OC(=CC(=[O]1)C)C)([O]=C(C)C=C(O2)C)OC(=CC(=[O]3)C)C |
| Title of publication | Crystal structure of a third polymorph of tris(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')iron(III) |
| Authors of publication | Baker, Tessa M.; Howard, Kevin M.; Brennessel, William W.; Neidig, Michael L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | m228 - m229 |
| a | 8.011 ± 0.003 Å |
| b | 13.092 ± 0.005 Å |
| c | 15.808 ± 0.006 Å |
| α | 90° |
| β | 90.108 ± 0.007° |
| γ | 90° |
| Cell volume | 1657.9 ± 1.1 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 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 | 0.0408 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0772 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241338.cif 2241338.hkl |
| 170456 | 2015-11-22 | cif/ hkl/ Adding structures of 2241338 via cif-deposit CGI script. |
2241338.cif 2241338.hkl |
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Users of the data should acknowledge the original authors of the
structural data.