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Information card for entry 2240859
Preview
| Coordinates | 2240859.cif |
|---|---|
| Structure factors | 2240859.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Hydroxyethyl)-2-methyl-5-nitro-1<i>H</i>-imidazol-3-ium tetrachloridoaurate(III)] |
|---|---|
| Formula | C6 H10 Au Cl4 N3 O3 |
| Calculated formula | C6 H10 Au Cl4 N3 O3 |
| SMILES | [Au](Cl)(Cl)(Cl)[Cl-].O=N(=O)c1[n+](c([nH]c1)C)CCO |
| Title of publication | Crystal structure of metronidazolium tetrachloridoaurate(III) |
| Authors of publication | Quinlivan, Patrick J.; Wu, Ja-Shin; Upmacis, Rita K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 810 - 812 |
| a | 7.324 ± 0.002 Å |
| b | 11.972 ± 0.004 Å |
| c | 15.667 ± 0.005 Å |
| α | 90° |
| β | 94.384 ± 0.004° |
| γ | 90° |
| Cell volume | 1369.7 ± 0.7 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0283 |
| Residual factor for significantly intense reflections | 0.0207 |
| Weighted residual factors for significantly intense reflections | 0.0425 |
| Weighted residual factors for all reflections included in the refinement | 0.0447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.162 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240859.cif 2240859.hkl |
| 139452 | 2015-06-20 | cif/ hkl/ Adding structures of 2240859 via cif-deposit CGI script. |
2240859.cif 2240859.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.