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Information card for entry 2235378
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| Coordinates | 2235378.cif |
|---|---|
| Structure factors | 2235378.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Ferrocenyl-3-(2-methylanilino)propan-1-one |
|---|---|
| Formula | C20 H21 Fe N O |
| Calculated formula | C20 H21 Fe N O |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)CCNc1c(cccc1)C)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | 1-Ferrocenyl-3-(2-methylanilino)propan-1-one |
| Authors of publication | Leka, Zorica; Novaković, Sladjana B.; Pejović, Anka; Bogdanović, Goran A.; Vukićević, Rastko D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m995 - m996 |
| a | 12.1343 ± 0.0004 Å |
| b | 17.801 ± 0.0007 Å |
| c | 7.5464 ± 0.0002 Å |
| α | 90° |
| β | 92.946 ± 0.003° |
| γ | 90° |
| Cell volume | 1627.89 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0581 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| 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 |
|---|---|---|---|
| 181275 (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 2/23/53. |
2235378.cif 2235378.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. |
2235378.cif 2235378.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235378.cif 2235378.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. | 2235378.cif 2235378.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235378.cif 2235378.hkl |
| 63830 | 2012-08-10 | cif/ Adding structures of 2235378 via cif-deposit CGI script. |
2235378.cif |
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Users of the data should acknowledge the original authors of the
structural data.