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Information card for entry 2240986
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| Coordinates | 2240986.cif |
|---|---|
| Structure factors | 2240986.hkl |
| Original IUCr paper | HTML |
| Common name | azidodicyanoimidazole |
|---|---|
| Chemical name | 2-Azido-1<i>H</i>-imidazole-4,5-dicarbonitrile |
| Formula | C5 H N7 |
| Calculated formula | C5 H N7 |
| SMILES | [nH]1c(c(nc1N=N#N)C#N)C#N |
| Title of publication | Crystal structure of 2-azido-1<i>H</i>-imidazole-4,5-dicarbonitrile |
| Authors of publication | Windler, G. Kenneth; Scott, Brian L.; Tomson, Neil C.; Leonard, Philip W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o633 |
| a | 7.3217 ± 0.0006 Å |
| b | 12.8128 ± 0.0011 Å |
| c | 7.5202 ± 0.0006 Å |
| α | 90° |
| β | 102.215 ± 0.002° |
| γ | 90° |
| Cell volume | 689.51 ± 0.1 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 3 |
| 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.556 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240986.cif 2240986.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. |
2240986.cif 2240986.hkl |
| 153372 | 2015-08-13 | cif/ hkl/ Adding structures of 2240986 via cif-deposit CGI script. |
2240986.cif 2240986.hkl |
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Users of the data should acknowledge the original authors of the
structural data.