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Information card for entry 2239857
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| Coordinates | 2239857.cif |
|---|---|
| Structure factors | 2239857.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-(4-Formylbenzylidene)thiosemicarbazone |
|---|---|
| Formula | C9 H9 N3 O S |
| Calculated formula | C9 H9 N3 O S |
| SMILES | N(=C\c1ccc(cc1)C=O)/NC(=S)N |
| Title of publication | Crystal structure of 1-(4-formylbenzylidene)thiosemicarbazone |
| Authors of publication | Carballo, Rosa; Pino-Cuevas, Arantxa; Vázquez-López, Ezequiel M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o970 |
| a | 12.3888 ± 0.0009 Å |
| b | 11.7972 ± 0.0008 Å |
| c | 14.9428 ± 0.0011 Å |
| α | 90° |
| β | 110.286 ± 0.001° |
| γ | 90° |
| Cell volume | 2048.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0683 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239857.cif 2239857.hkl |
| 181317 | 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 2/23/98. |
2239857.cif 2239857.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. |
2239857.cif 2239857.hkl |
| 121839 | 2014-08-10 | cif/ hkl/ Adding structures of 2239857 via cif-deposit CGI script. |
2239857.cif 2239857.hkl |
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Users of the data should acknowledge the original authors of the
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