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Information card for entry 4082794
Preview
| Coordinates | 4082794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tioconazole |
|---|---|
| Chemical name | 1-(2-((2-chlorothiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole |
| Formula | C16 H13 Cl3 N2 O S |
| Calculated formula | C16 H13 Cl3 N2 O S |
| SMILES | s1c(Cl)c(cc1)COC(c1c(Cl)cc(Cl)cc1)Cn1ccnc1 |
| Title of publication | Synthesis and Biological Evaluation of Organoruthenium Complexes with Azole Antifungal Agents. First Crystal Structure of a Tioconazole Metal Complex |
| Authors of publication | Kljun, Jakob; Scott, Antony James; Lanišnik Rižner, Tea; Keiser, Jennifer; Turel, Iztok |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 7 |
| Pages of publication | 1594 |
| a | 10.0379 ± 0.0002 Å |
| b | 9.8171 ± 0.0002 Å |
| c | 16.6786 ± 0.0003 Å |
| α | 90° |
| β | 90.75 ± 0.002° |
| γ | 90° |
| Cell volume | 1643.42 ± 0.06 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0356 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.0697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178716 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/27. |
4082794.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4082794.cif |
| 109792 | 2014-04-17 | cif/ Updating files of 4082794 Original log message: Adding full bibliography for 4082794.cif. |
4082794.cif |
| 109780 | 2014-04-17 | cif/ (saulius@koala.ibt.lt) Restoring in bulk the COD CIFs that had their bibliographies update recently: svn merge -r109779:109651 . The problem was that: a) the COD deposition pipeline incorrectly folded some text fields; b) it removed last page number from some CIFs that had it before. An attempt to updated bibliographies will be repeated with corrected scripts. |
4082794.cif |
| 109657 | 2014-04-17 | cif/ Updating files of 4082794 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-28993/cifs/4082794.cif. |
4082794.cif |
| 108664 | 2014-04-02 | cif/ Adding structures of 4082792, 4082793, 4082794 via cif-deposit CGI script. |
4082794.cif |
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