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Information card for entry 2104682
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| Coordinates | 2104682.cif |
|---|---|
| Structure factors | 2104682.hkl |
| Original IUCr paper | HTML |
| Common name | 1,1'-bis-[ethyl(para-benzoate)]ferrocene |
|---|---|
| Chemical name | 1,1'-bis-[ethyl(para-benzoate)]ferrocene |
| Formula | C28 H26 Fe O4 |
| Calculated formula | C28 H26 Fe O4 |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1ccc(C(=O)OCC)cc1)[c]1([cH]8[cH]7[cH]6[cH]51)c1ccc(C(=O)OCC)cc1 |
| Title of publication | 1,1'-Fc(4-C~6~H~4~CO~2~Et)~2~ and its unusual salt derivative with <i>Z</i>' = 5, <i>catena</i>-[Na^+^]~2~[1,1'-Fc(4-C~6~H~4~CO~2~^{-^})~2~]·0.6H~2~O [1,1'-Fc = (η^5^-(C~5~H~4~)~2~Fe] |
| Authors of publication | Gallagher, John F.; Alley, Steven; Brosnan, Marianne; Lough, Alan J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 2 |
| Pages of publication | 196 - 205 |
| a | 9.1028 ± 0.0003 Å |
| b | 9.6826 ± 0.0005 Å |
| c | 25.3805 ± 0.0012 Å |
| α | 83.683 ± 0.002° |
| β | 82.2 ± 0.003° |
| γ | 89.46 ± 0.003° |
| Cell volume | 2202.82 ± 0.17 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0963 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MolybdenumKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180905 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/46. |
2104682.cif 2104682.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2104682.cif 2104682.hkl |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
2104682.cif 2104682.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104682.cif 2104682.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. | 2104682.cif 2104682.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104682.cif 2104682.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2104682.cif 2104682.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2104682.cif |
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