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Information card for entry 2232232
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| Coordinates | 2232232.cif |
|---|---|
| Structure factors | 2232232.hkl |
| Original IUCr paper | HTML |
| Chemical name | [6-(Hydroxymethyl)pyridin-2-yl]methyl ferrocene-1-carboxylate |
|---|---|
| Formula | C18 H17 Fe N O3 |
| Calculated formula | C18 H17 Fe N O3 |
| SMILES | [Fe]12345678([cH]9[cH]8[cH]4[cH]2[cH]79)[c]2(C(=O)OCc4nc(ccc4)CO)[cH]1[cH]3[cH]6[cH]52 |
| Title of publication | [6-(Hydroxymethyl)pyridin-2-yl]methyl ferrocene-1-carboxylate |
| Authors of publication | Auzias, Mathieu; Süss-Fink, Georg; Therrien, Bruno |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1618 |
| a | 7.5477 ± 0.0003 Å |
| b | 7.5477 ± 0.0003 Å |
| c | 53.351 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3039.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0516 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.862 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181244 (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 2/23/22. |
2232232.cif 2232232.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. |
2232232.cif 2232232.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232232.cif 2232232.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232232.cif 2232232.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232232.cif 2232232.hkl |
| 30879 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232232 via cif-deposit CGI script. |
2232232.cif |
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Users of the data should acknowledge the original authors of the
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