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Information card for entry 2240765
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| Coordinates | 2240765.cif |
|---|---|
| Structure factors | 2240765.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[(5-Nitrothiophen-2-yl)methylidene]amino}phenol |
|---|---|
| Formula | C11 H8 N2 O3 S |
| Calculated formula | C11 H8 N2 O3 S |
| SMILES | s1c(N(=O)=O)ccc1/C=N/c1ccccc1O |
| Title of publication | Crystal structure of 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol |
| Authors of publication | Koçak, Figen; Tanak, Hasan; Ağar, Erbil; Doğan, Onur Erman; Özdemir, Namık |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o418 |
| a | 10.642 ± 0.005 Å |
| b | 7.043 ± 0.005 Å |
| c | 14.535 ± 0.005 Å |
| α | 90° |
| β | 93.566 ± 0.005° |
| γ | 90° |
| Cell volume | 1087.3 ± 1 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 | 0.0766 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240765.cif 2240765.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. |
2240765.cif 2240765.hkl |
| 137298 | 2015-05-24 | cif/ hkl/ Adding structures of 2240765 via cif-deposit CGI script. |
2240765.cif 2240765.hkl |
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Users of the data should acknowledge the original authors of the
structural data.