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Information card for entry 2105611
Preview
| Coordinates | 2105611.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4-cyano-imidazolium-5-olate |
|---|---|
| Formula | C4 H3 N3 O |
| Calculated formula | C5 H3 N2 O |
| SMILES | N#Cc1[nH+]c[nH]c1[O-] |
| Title of publication | Experimental Electron-Density Study of 4-Cyanoimidazolium-5-olate at 120 K |
| Authors of publication | Bianchi, R.; Gervasio, G.; Viscardi, G. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 1 |
| Pages of publication | 66 - 72 |
| a | 12.584 ± 0.003 Å |
| b | 9.699 ± 0.002 Å |
| c | 3.674 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 448.4 ± 0.3 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Goodness-of-fit parameter for significantly intense reflections | 3.432 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2105611.cif |
| 90932 | 2013-11-21 | cif/ Adding structures of 2105611, 2105612, 2105613 via cif-deposit CGI script. |
2105611.cif |
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Users of the data should acknowledge the original authors of the
structural data.