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Information card for entry 2240685
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| Coordinates | 2240685.cif |
|---|---|
| Structure factors | 2240685.hkl |
| Original paper (by DOI) | HTML |
| Common name | 5-Fluoroisatin-thiosemicarbazone |
|---|---|
| Chemical name | (<i>Z</i>)-2-(5-Fluoro-2-oxoindolin-3-ylidene)hydrazinecarbothioamide |
| Formula | C9 H7 F N4 O S |
| Calculated formula | C9 H7 F N4 O S |
| SMILES | c12cc(ccc1NC(=O)C\2=N/NC(=S)N)F |
| Title of publication | Crystal structure of (<i>Z</i>)-2-(5-fluoro-2-oxoindolin-3-ylidene)hydrazinecarbothioamide |
| Authors of publication | Bittencourt, Viviane C. D.; Almeida, Vitor Y. G.; Back, Davi F.; Gervini, Vanessa C.; de Oliveira, Adriano Bof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o383 - o384 |
| a | 4.7151 ± 0.0001 Å |
| b | 15.4517 ± 0.0004 Å |
| c | 13.9645 ± 0.0004 Å |
| α | 90° |
| β | 93.921 ± 0.002° |
| γ | 90° |
| Cell volume | 1015.02 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0871 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240685.cif 2240685.hkl |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
2240685.cif 2240685.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. |
2240685.cif 2240685.hkl |
| 136467 | 2015-05-13 | cif/ hkl/ Adding structures of 2240685 via cif-deposit CGI script. |
2240685.cif 2240685.hkl |
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Users of the data should acknowledge the original authors of the
structural data.