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Information card for entry 2239552
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| Coordinates | 2239552.cif |
|---|---|
| Structure factors | 2239552.hkl |
| Original paper (by DOI) | HTML |
| Common name | 2-(5-Iodo-2-oxoindolin-3-ylidene)thiosemicarbazone |
|---|---|
| Chemical name | 2-(5-Iodo-2-oxoindolin-3-ylidene)hydrazinecarbothioamide |
| Formula | C9 H7 I N4 O S |
| Calculated formula | C9 H7 I N4 O S |
| SMILES | NC(=S)N/N=C1\C(=O)Nc2c1cc(I)cc2 |
| Title of publication | 2-(5-Iodo-2-oxoindolin-3-ylidene)hydrazinecarbothioamide including an unknown solvate |
| Authors of publication | Conceição Duarte de Bittencourt, Viviane; Carratu Gervini, Vanessa; Rosa de Menezes Vicenti, Juliano; Maciel Velasques, Jecika; Jussiane Zambiazi, Priscilla |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o666 - o667 |
| a | 33.765 ± 0.005 Å |
| b | 4.4569 ± 0.0005 Å |
| c | 19.977 ± 0.003 Å |
| α | 90° |
| β | 123.1 ± 0.004° |
| γ | 90° |
| Cell volume | 2518.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.034 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0596 |
| Weighted residual factors for all reflections included in the refinement | 0.0616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239552.cif 2239552.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239552.cif 2239552.hkl |
| 176798 | 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. |
2239552.cif 2239552.hkl |
| 113929 | 2014-05-18 | cif/ hkl/ Adding structures of 2239552 via cif-deposit CGI script. |
2239552.cif 2239552.hkl |
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