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Information card for entry 2232656
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| Coordinates | 2232656.cif |
|---|---|
| Structure factors | 2232656.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl (<i>Z</i>)-4-ferrocenyl-2-(4-hydroxyanilino)-4-oxobutenoate |
|---|---|
| Formula | C22 H21 Fe N O4 |
| Calculated formula | C22 H21 Fe N O4 |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C(=O)C=C(Nc1ccc(cc1)O)C(=O)OCC |
| Title of publication | Ethyl (<i>Z</i>)-4-ferrocenyl-2-(4-hydroxyanilino)-4-oxobutenoate |
| Authors of publication | Zhu, Bei-Bei; Shi, Yao-Cheng; Zhang, Feng-Min; Yuan, Li-Min; Li, Qian-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1761 |
| a | 15.398 ± 0.002 Å |
| b | 11.5131 ± 0.0015 Å |
| c | 10.9413 ± 0.0011 Å |
| α | 90° |
| β | 95.43 ± 0.02° |
| γ | 90° |
| Cell volume | 1931 ± 0.4 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| 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 | 0.1001 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.1499 |
| Weighted residual factors for all reflections included in the refinement | 0.1724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181248 (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 2/23/26. |
2232656.cif 2232656.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. |
2232656.cif 2232656.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232656.cif 2232656.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. | 2232656.cif 2232656.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232656.cif 2232656.hkl |
| 31532 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232656 via cif-deposit CGI script. |
2232656.cif |
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Users of the data should acknowledge the original authors of the
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