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Information card for entry 2239467
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| Coordinates | 2239467.cif |
|---|---|
| Structure factors | 2239467.hkl |
| Original paper (by DOI) | HTML |
| Common name | 4-Hydroxy-3-methoxybenzaldehyde 4-phenylthiosemicarbazone |
|---|---|
| Chemical name | 3-[(4-Hydroxy-3-methoxybenzylidene)amino]-1-phenylthiourea |
| Formula | C15 H15 N3 O2 S |
| Calculated formula | C15 H15 N3 O2 S |
| SMILES | COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1O |
| Title of publication | 4-Hydroxy-3-methoxybenzaldehyde 4-phenylthiosemicarbazone |
| Authors of publication | de Oliveira, Adriano Bof; Feitosa, Bárbara Regina Santos; Näther, Christian; Jess, Inke |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o278 |
| a | 11.101 ± 0.0005 Å |
| b | 8.7279 ± 0.0004 Å |
| c | 15.7921 ± 0.0007 Å |
| α | 90° |
| β | 105.008 ± 0.004° |
| γ | 90° |
| Cell volume | 1477.88 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0437 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239467.cif 2239467.hkl |
| 181313 | 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 2/23/94. |
2239467.cif 2239467.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. |
2239467.cif 2239467.hkl |
| 110750 | 2014-04-19 | cif/ hkl/ Adding structures of 2239467 via cif-deposit CGI script. |
2239467.cif 2239467.hkl |
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