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Information card for entry 2239312
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| Coordinates | 2239312.cif |
|---|---|
| Structure factors | 2239312.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Methyl-3-phenylthiourea |
|---|---|
| Formula | C8 H10 N2 S |
| Calculated formula | C8 H10 N2 S |
| SMILES | CNC(=S)Nc1ccccc1 |
| Title of publication | 1-Methyl-3-phenylthiourea |
| Authors of publication | Su, Hou-xiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o528 |
| a | 17.348 ± 0.003 Å |
| b | 8.6023 ± 0.0013 Å |
| c | 12.1672 ± 0.0018 Å |
| α | 90° |
| β | 99.637 ± 0.003° |
| γ | 90° |
| Cell volume | 1790.1 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0687 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239312.cif 2239312.hkl |
| 181312 | 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 2/23/93. |
2239312.cif 2239312.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. |
2239312.cif 2239312.hkl |
| 109382 | 2014-04-11 | cif/ hkl/ Adding structures of 2239312 via cif-deposit CGI script. |
2239312.cif 2239312.hkl |
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Users of the data should acknowledge the original authors of the
structural data.