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Information card for entry 2232133
Preview
| Coordinates | 2232133.cif |
|---|---|
| Structure factors | 2232133.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-3-{4-[(2-Hydroxybenzylidene)amino]-3-phenyl-5-sulfanylidene- 4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one |
|---|---|
| Formula | C30 H24 N4 O2 S |
| Calculated formula | C30 H24 N4 O2 S |
| SMILES | S=C1N(N=C(N1/N=C/c1c(O)cccc1)c1ccccc1)C(CC(=O)c1ccccc1)c1ccccc1 |
| Title of publication | <i>rac</i>-3-{4-[(2-Hydroxybenzylidene)amino]-3-phenyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one |
| Authors of publication | Liu, Qing-lei; Wang, Wei; Gao, Yan; Zhang, Jing-jing; Jia, Xiao-yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2726 |
| a | 6.77 ± 0.002 Å |
| b | 13.17 ± 0.005 Å |
| c | 14.851 ± 0.005 Å |
| α | 78.114 ± 0.012° |
| β | 81.715 ± 0.015° |
| γ | 87.318 ± 0.016° |
| Cell volume | 1282 ± 0.8 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181243 (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 2/23/21. |
2232133.cif 2232133.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. |
2232133.cif 2232133.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232133.cif 2232133.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. | 2232133.cif 2232133.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232133.cif 2232133.hkl |
| 29429 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232133 via cif-deposit CGI script. |
2232133.cif |
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Users of the data should acknowledge the original authors of the
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