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Information card for entry 2240271
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| Coordinates | 2240271.cif |
|---|---|
| Structure factors | 2240271.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Dihydroxybenzaldehyde 4-methylthiosemicarbazone |
|---|---|
| Formula | C9 H11 N3 O2 S |
| Calculated formula | C9 H11 N3 O2 S |
| SMILES | S=C(NC)NN=Cc1c(O)cc(O)cc1 |
| Title of publication | Crystal structure of a new monoclinic polymorph of 2,4-dihydroxybenzaldehyde 4-methylthiosemicarbazone |
| Authors of publication | Salam, M. A.; Hussein, Mouayed A.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 58 - 61 |
| a | 7.3058 ± 0.0002 Å |
| b | 6.0582 ± 0.0001 Å |
| c | 22.6041 ± 0.0006 Å |
| α | 90° |
| β | 91.1 ± 0.002° |
| γ | 90° |
| Cell volume | 1000.27 ± 0.04 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 | 0.0434 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240271.cif 2240271.hkl |
| 181322 | 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 2/24/02. |
2240271.cif 2240271.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. |
2240271.cif 2240271.hkl |
| 128706 | 2014-12-14 | cif/ hkl/ Adding structures of 2240271 via cif-deposit CGI script. |
2240271.cif 2240271.hkl |
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Users of the data should acknowledge the original authors of the
structural data.