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Information card for entry 2231458
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| Coordinates | 2231458.cif |
|---|---|
| Structure factors | 2231458.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-[3-Methyl-4-(3-nitrobenzylideneamino)-5-sulfanylidene-4,5-dihydro-1<i>H</i>- 1,2,4-triazol-1-yl]-1,3-diphenylpropan-1-one |
|---|---|
| Formula | C25 H21 N5 O3 S |
| Calculated formula | C25 H21 N5 O3 S |
| SMILES | S=C1N(N=C(N1/N=C/c1cc(N(=O)=O)ccc1)C)C(CC(=O)c1ccccc1)c1ccccc1 |
| Title of publication | 3-[3-Methyl-4-(3-nitrobenzylideneamino)-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]-1,3-diphenylpropan-1-one |
| Authors of publication | Gao, Yan; Dong, Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2482 |
| a | 9.0991 ± 0.001 Å |
| b | 11.8026 ± 0.0015 Å |
| c | 12.0649 ± 0.0016 Å |
| α | 70.92 ± 0.01° |
| β | 73.042 ± 0.012° |
| γ | 85.883 ± 0.013° |
| Cell volume | 1170.9 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (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 2/23/14. |
2231458.cif 2231458.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. |
2231458.cif 2231458.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231458.cif 2231458.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. | 2231458.cif 2231458.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231458.cif 2231458.hkl |
| 27583 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231458 via cif-deposit CGI script. |
2231458.cif |
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Users of the data should acknowledge the original authors of the
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