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Information card for entry 2229005
Preview
| Coordinates | 2229005.cif |
|---|---|
| Structure factors | 2229005.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Amino-1-(2-benzoyl-1-phenylethyl)-3-phenyl-1<i>H</i>-1,2,4-triazol- 5(4<i>H</i>)-thione |
|---|---|
| Formula | C23 H20 N4 O S |
| Calculated formula | C23 H20 N4 O S |
| SMILES | S=C1N(N=C(N1N)c1ccccc1)C(c1ccccc1)CC(=O)c1ccccc1 |
| Title of publication | 4-Amino-1-(2-benzoyl-1-phenylethyl)-3-phenyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-thione |
| Authors of publication | Song, Xiao-qiu; Ye, Lin; Wang, He-wen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o347 |
| a | 9.4625 ± 0.0019 Å |
| b | 11.34 ± 0.002 Å |
| c | 11.655 ± 0.002 Å |
| α | 111.8 ± 0.03° |
| β | 111.01 ± 0.03° |
| γ | 98.91 ± 0.03° |
| Cell volume | 1022.4 ± 0.6 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181211 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/90. |
2229005.cif 2229005.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229005.cif 2229005.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229005.cif 2229005.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. | 2229005.cif 2229005.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229005.cif 2229005.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229005.cif 2229005.hkl |
| 12023 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229005 via cif-deposit CGI script. |
2229005.cif |
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Users of the data should acknowledge the original authors of the
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