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Information card for entry 2238856
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Coordinates | 2238856.cif |
---|---|
Original IUCr paper | HTML |
Common name | 4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone |
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Chemical name | 4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone |
Formula | C9 H11 N3 O2 S |
Calculated formula | C9 H11 N3 O2 S |
SMILES | COc1cc(/C=N/NC(=S)N)ccc1O |
Title of publication | 4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone |
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 | 2013 |
Journal volume | 69 |
Journal issue | 12 |
Pages of publication | o1861 |
a | 4.5886 ± 0.0005 Å |
b | 8.5213 ± 0.0011 Å |
c | 13.9621 ± 0.0015 Å |
α | 75.898 ± 0.013° |
β | 87.669 ± 0.013° |
γ | 77.58 ± 0.014° |
Cell volume | 517.05 ± 0.11 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0447 |
Residual factor for significantly intense reflections | 0.0359 |
Weighted residual factors for significantly intense reflections | 0.0957 |
Weighted residual factors for all reflections included in the refinement | 0.1 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176798 (current) | 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. |
2238856.cif |
92140 | 2014-01-12 | cif/ Adding structures of 2238856 via cif-deposit CGI script. |
2238856.cif |
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Users of the data should acknowledge the original authors of the
structural data.