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Information card for entry 2236394
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| Coordinates | 2236394.cif |
|---|---|
| Structure factors | 2236394.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-<i>N</i>'-(4-Methoxybenzylidene)-2-(2-methyl-4-nitro-1<i>H</i>- imidazol-1-yl)acetohydrazide |
|---|---|
| Formula | C14 H15 N5 O4 |
| Calculated formula | C14 H15 N5 O4 |
| SMILES | O(C)c1ccc(cc1)/C=N/NC(=O)Cn1cc(nc1C)N(=O)=O |
| Title of publication | (<i>E</i>)-<i>N</i>'-(4-Methoxybenzylidene)-2-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)acetohydrazide |
| Authors of publication | Fun, Hoong-Kun; Chia, Tze Shyang; Frank, Priya V.; Poojary, Mahesha; Kalluraya, Balakrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2988 - o2989 |
| a | 4.3366 ± 0.0001 Å |
| b | 12.9773 ± 0.0003 Å |
| c | 13.2138 ± 0.0003 Å |
| α | 84.919 ± 0.002° |
| β | 87.353 ± 0.002° |
| γ | 84.611 ± 0.001° |
| Cell volume | 736.9 ± 0.03 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.076 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181285 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/63. |
2236394.cif 2236394.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236394.cif 2236394.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236394.cif 2236394.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236394.cif 2236394.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236394.cif 2236394.hkl |
| 69964 | 2012-12-21 | cif/ Adding structures of 2236394 via cif-deposit CGI script. |
2236394.cif |
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Users of the data should acknowledge the original authors of the
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