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Information card for entry 7219884
Preview
| Coordinates | 7219884.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-Ferrocenyl-2-[2-(chlorophenyl)thio]ethanone (VII) |
|---|---|
| Formula | C18 H15 Cl Fe O S |
| Calculated formula | C18 H15 Cl Fe O S |
| SMILES | [Fe]12345678([c]9([cH]6[cH]7[cH]1[cH]29)C(=O)CSc1ccccc1Cl)[cH]1[cH]3[cH]4[cH]5[cH]81 |
| Title of publication | Effect of substituents in the molecular and supramolecular architectures of 1-ferrocenyl-2-(aryl)thioethanones |
| Authors of publication | Ferreira da Silva, J. L.; Harjivan, Shrika G.; Ferreira, André P.; Shimizu, Karina; Matilde Marques, M.; Duarte, M. Teresa |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 16 |
| Pages of publication | 3089 |
| a | 7.119 ± 0.003 Å |
| b | 23.62 ± 0.0008 Å |
| c | 9.661 ± 0.002 Å |
| α | 90° |
| β | 108.071 ± 0.007° |
| γ | 90° |
| Cell volume | 1544.4 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0841 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180529 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/98. |
7219884.cif |
| 138531 | 2015-06-07 | cif/ Updating files of 7219879, 7219880, 7219881, 7219882, 7219883, 7219884, 7219885 Original log message: Adding full bibliography for 7219879--7219885.cif. |
7219884.cif |
| 133905 | 2015-03-14 | cif/ Adding structures of 7219879, 7219880, 7219881, 7219882, 7219883, 7219884, 7219885 via cif-deposit CGI script. |
7219884.cif |
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