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Information card for entry 2235609
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| Coordinates | 2235609.cif |
|---|---|
| Structure factors | 2235609.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>'-[(<i>E</i>)-1-(4-Bromophenyl)ethylidene]-2-(2-methyl-4-nitro- 1<i>H</i>-imidazol-1-yl)acetohydrazide |
|---|---|
| Formula | C14 H14 Br N5 O3 |
| Calculated formula | C14 H14 Br N5 O3 |
| SMILES | Brc1ccc(cc1)C(=N\NC(=O)Cn1cc(nc1C)N(=O)=O)\C |
| Title of publication | <i>N</i>'-[(<i>E</i>)-1-(4-Bromophenyl)ethylidene]-2-(2-methyl-4-nitro-1<i>H</i>-imidazol-1-yl)acetohydrazide |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Frank, Priya V.; Damodara, N.; Kalluraya, Balakrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2192 |
| a | 8.4176 ± 0.0001 Å |
| b | 10.6541 ± 0.0001 Å |
| c | 17.4933 ± 0.0002 Å |
| α | 90° |
| β | 90.1 ± 0.001° |
| γ | 90° |
| Cell volume | 1568.83 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0461 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181278 (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 2/23/56. |
2235609.cif 2235609.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. |
2235609.cif 2235609.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235609.cif 2235609.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. | 2235609.cif 2235609.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235609.cif 2235609.hkl |
| 64080 | 2012-08-11 | cif/ Adding structures of 2235609 via cif-deposit CGI script. |
2235609.cif |
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Users of the data should acknowledge the original authors of the
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