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Information card for entry 2237511
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| Coordinates | 2237511.cif |
|---|---|
| Structure factors | 2237511.hkl |
| Original IUCr paper | HTML |
| Common name | (E)-3-(2-(2-hydroxyethoxy)ferrocenyl)-1-phenylprop-2-en-1-one |
|---|---|
| Chemical name | (<i>E</i>)-1-Ferrocenyl-3-[2-(2-hydroxyethoxy)phenyl]prop-2-en-1-one |
| Formula | C21 H20 Fe O3 |
| Calculated formula | C21 H20 Fe O3 |
| SMILES | C(COc1ccccc1/C=C/C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)O |
| Title of publication | (<i>E</i>)-1-Ferrocenyl-3-[2-(2-hydroxyethoxy)phenyl]prop-2-en-1-one |
| Authors of publication | Paramasivam, S.; Purushothaman, Santhanagopalan; Seshadri, P. R.; Raghunathan, Raghavachary |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | m144 |
| a | 12.5649 ± 0.001 Å |
| b | 19.0531 ± 0.0014 Å |
| c | 7.493 ± 0.0006 Å |
| α | 90° |
| β | 103.932 ± 0.003° |
| γ | 90° |
| Cell volume | 1741.1 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181297 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/75. |
2237511.cif 2237511.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237511.cif 2237511.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237511.cif 2237511.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237511.cif 2237511.hkl |
| 78803 | 2013-04-02 | cif/ Adding structures of 2237511 via cif-deposit CGI script. |
2237511.cif |
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Users of the data should acknowledge the original authors of the
structural data.