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Information card for entry 2240042
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| Coordinates | 2240042.cif |
|---|---|
| Structure factors | 2240042.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquachloridobis(2-ethoxy-6-formylphenolato-κ^2^<i>O</i>^1^,<i>O</i>^6^)iron(III) acetonitrile hemisolvate |
|---|---|
| Formula | C19 H21.5 Cl Fe N0.5 O7 |
| Calculated formula | C19 H21.5 Cl Fe N0.5 O7 |
| SMILES | c12c(cccc1OCC)C=[O][Fe]1(Cl)(O2)(Oc2c(cccc2OCC)C=[O]1)[OH2].CC#N |
| Title of publication | Crystal structure of aquachloridobis(2-ethoxy-6-formylphenolato-κ^2^<i>O</i>^1^,<i>O</i>^6^)iron(III) acetonitrile hemisolvate |
| Authors of publication | Jiang, Xi-Fu; Zhao, Ru-Xia; Zhang, Shu-Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 269 - 271 |
| a | 11.8565 ± 0.0004 Å |
| b | 18.0786 ± 0.0005 Å |
| c | 20.5785 ± 0.0006 Å |
| α | 90° |
| β | 105.981 ± 0.003° |
| γ | 90° |
| Cell volume | 4240.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240042.cif 2240042.hkl |
| 181320 | 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 2/24/00. |
2240042.cif 2240042.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. |
2240042.cif 2240042.hkl |
| 128098 | 2014-12-04 | cif/ Updating files of 2240042 Original log message: Adding full bibliography for 2240042.cif. |
2240042.cif 2240042.hkl |
| 124568 | 2014-10-05 | cif/ hkl/ Adding structures of 2240042 via cif-deposit CGI script. |
2240042.cif 2240042.hkl |
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Users of the data should acknowledge the original authors of the
structural data.