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Information card for entry 2231399
Preview
| Coordinates | 2231399.cif |
|---|---|
| Structure factors | 2231399.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-{4-[(4-Methoxybenzylidene)amino]-3-phenyl-5-sulfanylidene-4,5-dihydro- 1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one |
|---|---|
| Formula | C31 H26 N4 O2 S |
| Calculated formula | C31 H26 N4 O2 S |
| SMILES | S=C1N(N=C(N1N=Cc1ccc(OC)cc1)c1ccccc1)C(CC(=O)c1ccccc1)c1ccccc1 |
| Title of publication | 3-{4-[(4-Methoxybenzylidene)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 | Wang, Wei; Liu, Qing-lei; Gao, Yan; Jia, Xiao-yu; Zhang, Jing-jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2534 |
| a | 6.0131 ± 0.0012 Å |
| b | 13.94 ± 0.002 Å |
| c | 31.49 ± 0.004 Å |
| α | 90° |
| β | 92.007 ± 0.006° |
| γ | 90° |
| Cell volume | 2638 ± 0.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 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 | 0.0829 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1489 |
| Weighted residual factors for all reflections included in the refinement | 0.1569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181235 (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 2/23/13. |
2231399.cif 2231399.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. |
2231399.cif 2231399.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231399.cif 2231399.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. | 2231399.cif 2231399.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231399.cif 2231399.hkl |
| 27523 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231399 via cif-deposit CGI script. |
2231399.cif |
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Users of the data should acknowledge the original authors of the
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