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Information card for entry 2018999
Preview
| Coordinates | 2018999.cif |
|---|---|
| Structure factors | 2018999.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-Methyl-<i>N</i>'-(4-nitrobenzylidene)pyrazine-2-carbohydrazide |
|---|---|
| Formula | C13 H11 N5 O3 |
| Calculated formula | C13 H11 N5 O3 |
| SMILES | O=C(N(/N=C/c1ccc(N(=O)=O)cc1)C)c1nccnc1 |
| 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 | 17.51 ± 0.002 Å |
| b | 10.5421 ± 0.0011 Å |
| c | 14.9638 ± 0.0014 Å |
| α | 90° |
| β | 107.887 ± 0.008° |
| γ | 90° |
| Cell volume | 2628.7 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1592 |
| Weighted residual factors for all reflections included in the refinement | 0.1685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 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. |
2018999.cif 2018999.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. |
2018999.cif 2018999.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. |
2018999.cif 2018999.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018999.cif 2018999.hkl |
| 86732 | 2013-07-11 | cif/ Adding structures of 2018996, 2018997, 2018998, 2018999, 2019000 via cif-deposit CGI script. |
2018999.cif |
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Users of the data should acknowledge the original authors of the
structural data.