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Information card for entry 2019990
Preview
Coordinates | 2019990.cif |
---|---|
Structure factors | 2019990.hkl |
Original IUCr paper | HTML |
Chemical name | [(7-Chloro-1,4-dihydroquinolin-4-ylidene)azaniumyl]thiourea chloride |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2019990.html
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