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Information card for entry 2241202
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| Coordinates | 2241202.cif |
|---|---|
| Structure factors | 2241202.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(1<i>H</i>-imidazol-3-ium-4-yl)ethanaminium dichloride |
|---|---|
| Formula | C5 H11 Cl2 N3 |
| Calculated formula | C5 H11 Cl2 N3 |
| SMILES | [NH3+]CCc1c[nH]c[nH+]1.[Cl-].[Cl-] |
| Title of publication | Crystal structure of 2-(1<i>H</i>-imidazol-3-ium-4-yl)ethanaminium dichloride, a re-determination |
| Authors of publication | Louhibi, Samira; Belfilali, Imene; Boukli-Hacene, Leila; Roisnel, Thierry |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o844 - o845 |
| a | 4.4358 ± 0.0002 Å |
| b | 12.6281 ± 0.0004 Å |
| c | 7.5588 ± 0.0003 Å |
| α | 90° |
| β | 91.91 ± 0.001° |
| γ | 90° |
| Cell volume | 423.18 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0232 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0578 |
| Weighted residual factors for all reflections included in the refinement | 0.0583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241202.cif 2241202.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241202.cif 2241202.hkl |
| 167930 | 2015-10-14 | cif/ hkl/ Adding structures of 2241202 via cif-deposit CGI script. |
2241202.cif 2241202.hkl |
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Users of the data should acknowledge the original authors of the
structural data.