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Information card for entry 2228632
Preview
| Coordinates | 2228632.cif |
|---|---|
| Structure factors | 2228632.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-3-(4-Bromoanilino)-1-ferrocenylbut-2-en-1-one |
|---|---|
| Formula | C20 H18 Br Fe N O |
| Calculated formula | C20 H18 Br Fe N O |
| SMILES | [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)C=C(Nc1ccc(Br)cc1)C |
| Title of publication | (<i>Z</i>)-3-(4-Bromoanilino)-1-ferrocenylbut-2-en-1-one |
| Authors of publication | Valdebenito, C.; Garland, M. T.; Fuentealba, M.; Klahn, A.H.; Manzur, C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1655 |
| a | 16.808 ± 0.002 Å |
| b | 9.2589 ± 0.0013 Å |
| c | 11.1133 ± 0.0015 Å |
| α | 90° |
| β | 93.748 ± 0.002° |
| γ | 90° |
| Cell volume | 1725.8 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228632.cif 2228632.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228632.cif 2228632.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228632.cif 2228632.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. | 2228632.cif 2228632.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228632.cif 2228632.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228632.cif 2228632.hkl |
| 5807 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228632, 2228633, 2228634, 2228635, 2228636, 2228637 via cif-deposit CGI script. |
2228632.cif |
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Users of the data should acknowledge the original authors of the
structural data.