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Information card for entry 2239683
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| Coordinates | 2239683.cif |
|---|---|
| Structure factors | 2239683.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>-Methyl-2-(1-methyl-3-phenylprop-2-en-1-ylidene)hydrazinecarbothioamide |
|---|---|
| Formula | C12 H15 N3 S |
| Calculated formula | C12 H15 N3 S |
| SMILES | S=C(N/N=C(/C=C/c1ccccc1)\C)NC |
| Title of publication | <i>N</i>-Methyl-2-(1-methyl-3-phenylprop-2-en-1-ylidene)hydrazinecarbothioamide |
| Authors of publication | Rocha, Fillipe Vieira; de Godoy Netto, Adelino Vieira; Beck, Johannes; Daniels, Jörg; de Oliveira, Adriano Bof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o800 |
| a | 10.5832 ± 0.0002 Å |
| b | 7.9509 ± 0.0002 Å |
| c | 28.9259 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2434 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0382 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239683.cif 2239683.hkl |
| 181315 | 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 2/23/96. |
2239683.cif 2239683.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. |
2239683.cif 2239683.hkl |
| 118120 | 2014-06-26 | cif/ hkl/ Adding structures of 2239683 via cif-deposit CGI script. |
2239683.cif 2239683.hkl |
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