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Information card for entry 2239832
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| Coordinates | 2239832.cif |
|---|---|
| Structure factors | 2239832.hkl |
| Original paper (by DOI) | HTML |
| Common name | 1-(4-Formylbenzylidene)-4-methylthiosemicarbazone |
|---|---|
| Chemical name | 1-[(4-formylbenzylidene)amino]-3-methylthiourea |
| Formula | C10 H11 N3 O S |
| Calculated formula | C10 H11 N3 O S |
| SMILES | S=C(NC)N/N=C/c1ccc(cc1)C=O |
| Title of publication | Crystal structure of 1-(4-formylbenzylidene)-4-methylthiosemicarbazone |
| Authors of publication | Pino-Cuevas, Arantxa; Carballo, Rosa; Vázquez-López, Ezequiel M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o926 |
| a | 13.1231 ± 0.0003 Å |
| b | 8.8559 ± 0.0002 Å |
| c | 19.3702 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2251.14 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2239832.cif 2239832.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. |
2239832.cif 2239832.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. |
2239832.cif 2239832.hkl |
| 121814 | 2014-08-10 | cif/ hkl/ Adding structures of 2239832 via cif-deposit CGI script. |
2239832.cif 2239832.hkl |
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Users of the data should acknowledge the original authors of the
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