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Information card for entry 4078713
Preview
| Coordinates | 4078713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H15 Fe I O2 |
|---|---|
| Calculated formula | C14 H15 Fe I O2 |
| SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)I)C1OCCCO1 |
| Title of publication | 1,1′-Disubstituted Ferrocenyl Carbohydrate Chloroquine Conjugates as Potential Antimalarials |
| Authors of publication | Herrmann, Christoph; Salas, Paloma F.; Cawthray, Jacqueline F.; de Kock, Carmen; Patrick, Brian O.; Smith, Peter J.; Adam, Michael J.; Orvig, Chris |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 16 |
| Pages of publication | 5736 |
| a | 5.8929 ± 0.0002 Å |
| b | 18.3495 ± 0.0005 Å |
| c | 12.4034 ± 0.0003 Å |
| α | 90° |
| β | 95.514 ± 0.001° |
| γ | 90° |
| Cell volume | 1335 ± 0.07 Å3 |
| Cell temperature | 103 ± 0.1 K |
| Ambient diffraction temperature | 103 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0282 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for significantly intense reflections | 0.0525 |
| Weighted residual factors for all reflections included in the refinement | 0.0542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178676 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/87. |
4078713.cif |
| 113455 | 2014-05-12 | cif/ Updating files of 4078713, 4078714, 4078715 Original log message: Adding full bibliography for 4078713--4078715.cif. |
4078713.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078713.cif |
| 66372 | 2012-09-09 | cif/ Adding structures of 4078713, 4078714, 4078715 via cif-deposit CGI script. |
4078713.cif |
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Users of the data should acknowledge the original authors of the
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