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Information card for entry 2235052
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| Coordinates | 2235052.cif |
|---|---|
| Structure factors | 2235052.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>'-(3,4-Dichlorobenzylidene)-5-methyl-1-(4-nitrophenyl)-1<i>H</i>- 1,2,3-triazole-4-carbohydrazide |
|---|---|
| Formula | C17 H12 Cl2 N6 O3 |
| Calculated formula | C17 H12 Cl2 N6 O3 |
| SMILES | Clc1ccc(C=NNC(=O)c2nnn(c3ccc(N(=O)=O)cc3)c2C)cc1Cl |
| Title of publication | <i>N</i>'-(3,4-Dichlorobenzylidene)-5-methyl-1-(4-nitrophenyl)-1<i>H</i>-1,2,3-triazole-4-carbohydrazide |
| Authors of publication | Fun, Hoong-Kun; Arshad, Suhana; Nithinchandra; Kalluraya, Balakrishna; Vidyashree, J. H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1902 |
| a | 6.6309 ± 0.0003 Å |
| b | 22.7059 ± 0.001 Å |
| c | 13.3019 ± 0.0005 Å |
| α | 90° |
| β | 119.559 ± 0.002° |
| γ | 90° |
| Cell volume | 1742.08 ± 0.13 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181272 (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 2/23/50. |
2235052.cif 2235052.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. |
2235052.cif 2235052.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235052.cif 2235052.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. | 2235052.cif 2235052.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235052.cif 2235052.hkl |
| 61700 | 2012-07-05 | cif/ Adding structures of 2235052 via cif-deposit CGI script. |
2235052.cif |
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Users of the data should acknowledge the original authors of the
structural data.