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Information card for entry 2019990
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| Coordinates | 2019990.cif |
|---|---|
| Structure factors | 2019990.hkl |
| Original IUCr paper | HTML |
| Chemical name | [(7-Chloro-1,4-dihydroquinolin-4-ylidene)azaniumyl]thiourea chloride |
|---|---|
| Formula | C10 H10 Cl2 N4 S |
| Calculated formula | C10 H10 Cl2 N4 S |
| SMILES | [Cl-].Clc1ccc2c([nH+]ccc2NNC(=S)N)c1 |
| Title of publication | 1-(7-Chloro-1,4-dihydroquinolin-4-ylidene)thiosemicarbazide and its hydrochloride: evidence for the existence of a stable imine tautomer in the solid state of 4-aminoquinoline free bases, an anomalous case in nitrogen heterocycles |
| Authors of publication | Machado, Rafael C.; Grazul, Richard M.; Diniz, Renata |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| a | 9.4517 ± 0.0006 Å |
| b | 7.8839 ± 0.0005 Å |
| c | 16.5172 ± 0.001 Å |
| α | 90° |
| β | 98.477 ± 0.005° |
| γ | 90° |
| Cell volume | 1217.35 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 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 | 0.0934 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for all reflections | 0.1009 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections | 1.05 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019990.cif 2019990.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2019990.cif 2019990.hkl |
| 139275 | 2015-06-17 | cif/ hkl/ Adding structures of 2019989, 2019990 via cif-deposit CGI script. |
2019990.cif 2019990.hkl |
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