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Information card for entry 2240298
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| Coordinates | 2240298.cif |
|---|---|
| Structure factors | 2240298.hkl |
| Original paper (by DOI) | HTML |
| Common name | Frambione-Thiosemicarbazone |
|---|---|
| Chemical name | (<i>E</i>)-2-[4-(4-Hydroxyphenyl)butan-2-ylidene]hydrazine-1-carbothioamide |
| Formula | C11 H15 N3 O S |
| Calculated formula | C11 H15 N3 O S |
| SMILES | S=C(N/N=C(/CCc1ccc(O)cc1)C)N |
| Title of publication | Crystal structure of (<i>E</i>)-2-[4-(4-hydroxyphenyl)butan-2-ylidene]hydrazine-1-carbothioamide |
| Authors of publication | de Oliveira, Adriano Bof; Beck, Johannes; Landvogt, Christian; Feitosa, Bárbara Regina Santos; Rocha, Fillipe Vieira |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o33 - o34 |
| a | 13.5604 ± 0.0007 Å |
| b | 9.7578 ± 0.0006 Å |
| c | 9.3079 ± 0.0004 Å |
| α | 90° |
| β | 95.194 ± 0.003° |
| γ | 90° |
| Cell volume | 1226.56 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0986 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240298.cif 2240298.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240298.cif 2240298.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2240298.cif 2240298.hkl |
| 128728 | 2014-12-14 | cif/ hkl/ Adding structures of 2240298 via cif-deposit CGI script. |
2240298.cif 2240298.hkl |
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Users of the data should acknowledge the original authors of the
structural data.