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Information card for entry 1543174
Preview
| Coordinates | 1543174.cif |
|---|---|
| Structure factors | 1543174.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>'-Benzylidene-2-({5-[(4-chlorophenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide hemihydrate |
|---|---|
| Formula | C48 H42 Cl2 N10 O5 S2 |
| Calculated formula | C48 H42 Cl2 N10 O5 S2 |
| Title of publication | <i>N</i>'-Benzylidene-2-({5-[(4-chlorophenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide hemihydrate |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160627 |
| a | 10.733 ± 0.0004 Å |
| b | 16.0616 ± 0.0006 Å |
| c | 20.9885 ± 0.0008 Å |
| α | 96.662 ± 0.002° |
| β | 102.673 ± 0.001° |
| γ | 98.067 ± 0.001° |
| Cell volume | 3454.5 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0523 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182314 (current) | 2016-04-28 | cif/ hkl/ Adding structures of 1543174 via cif-deposit CGI script. |
1543174.cif 1543174.hkl |
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Users of the data should acknowledge the original authors of the
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