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Information card for entry 1542982
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| Coordinates | 1542982.cif |
|---|---|
| Structure factors | 1542982.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(4-Benzoylphenyl)pyridine-2-carbothioamide |
|---|---|
| Formula | C19 H14 N2 O S |
| Calculated formula | C19 H14 N2 O S |
| SMILES | S=C(Nc1ccc(cc1)C(=O)c1ccccc1)c1ncccc1 |
| Title of publication | <i>N</i>-(4-Benzoylphenyl)pyridine-2-carbothioamide |
| Authors of publication | Hanif, Muhammad; Hartinger, Christian G.; Shaheen, Muhammad Ashraf; Tahir, Muhammad Nawaz |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 3 |
| Pages of publication | x160471 |
| a | 9.7001 ± 0.0014 Å |
| b | 12.1805 ± 0.0014 Å |
| c | 13.866 ± 0.0017 Å |
| α | 75.99 ± 0.005° |
| β | 89.069 ± 0.006° |
| γ | 87.074 ± 0.006° |
| Cell volume | 1587.5 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1242 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1626 |
| Weighted residual factors for all reflections included in the refinement | 0.2 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542982.cif 1542982.hkl |
| 180634 | 2016-03-31 | cif/ hkl/ Adding structures of 1542982 via cif-deposit CGI script. |
1542982.cif 1542982.hkl |
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Users of the data should acknowledge the original authors of the
structural data.