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Information card for entry 2018998
Preview
| Coordinates | 2018998.cif |
|---|---|
| Structure factors | 2018998.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>'-(4-Cyanobenzylidene)-<i>N</i>-methylpyrazine-2-carbohydrazide dihydrate |
|---|---|
| Formula | C14 H15 N5 O3 |
| Calculated formula | C14 H15 N5 O3 |
| SMILES | CN(C(=O)c1nccnc1)/N=C/c1ccc(cc1)C#N.O.O |
| Title of publication | Five <i>N</i>'-benzylidene-<i>N</i>-methylpyrazine-2-carbohydrazides |
| Authors of publication | Gomes, Ligia R.; Low, John Nicolson; Rodrigues, Ana S. M. C.; Wardell, James L.; da Lima, Camillo H.; de Souza, Marcus V. N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | 549 - 555 |
| a | 19.395 ± 0.003 Å |
| b | 3.9517 ± 0.0005 Å |
| c | 23.27 ± 0.003 Å |
| α | 90° |
| β | 124.89 ± 0.009° |
| γ | 90° |
| Cell volume | 1462.9 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0908 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1872 |
| Weighted residual factors for all reflections included in the refinement | 0.2479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.227 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018998.cif 2018998.hkl |
| 180858 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018998.cif 2018998.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018998.cif 2018998.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018998.cif 2018998.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018998.cif 2018998.hkl |
| 86732 | 2013-07-11 | cif/ Adding structures of 2018996, 2018997, 2018998, 2018999, 2019000 via cif-deposit CGI script. |
2018998.cif |
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Users of the data should acknowledge the original authors of the
structural data.