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Information card for entry 2240523
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| Coordinates | 2240523.cif |
|---|---|
| Structure factors | 2240523.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Methyl-1-{(<i>E</i>)-[(3-methylpyridin-2-yl)methylidene]amino}thiourea monohydrate |
|---|---|
| Formula | C9 H14 N4 O S |
| Calculated formula | C9 H14 N4 O S |
| SMILES | S=C(N/N=C/c1ncccc1C)NC.O |
| Title of publication | Crystal structure of 3-methylpyridine-2-carbaldehyde 4-methylthiosemicarbazone monohydrate |
| Authors of publication | Mokhtaruddin, Nur Shuhada Mohd; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o253 - o254 |
| a | 10.4493 ± 0.0003 Å |
| b | 13.6989 ± 0.0003 Å |
| c | 8.0235 ± 0.0003 Å |
| α | 90° |
| β | 102.816 ± 0.003° |
| γ | 90° |
| Cell volume | 1119.9 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240523.cif 2240523.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240523.cif 2240523.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240523.cif 2240523.hkl |
| 134393 | 2015-03-26 | cif/ hkl/ Adding structures of 2240523 via cif-deposit CGI script. |
2240523.cif 2240523.hkl |
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Users of the data should acknowledge the original authors of the
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