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Information card for entry 2240728
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| Coordinates | 2240728.cif |
|---|---|
| Structure factors | 2240728.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[4-Amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]acetamide hemihydrate |
|---|---|
| Formula | C9 H11 N4 O1.5 S |
| Calculated formula | C9 H11 N4 O1.5 S |
| Title of publication | Crystal structure of <i>N</i>-[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]acetamide hemihydrate |
| Authors of publication | Akkurt, Mehmet; Knight, Kyle S.; Mohamed, Shaaban K.; Hussein, Bahgat R. M.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o171 - o172 |
| a | 8.229 ± 0.003 Å |
| b | 10.181 ± 0.004 Å |
| c | 13.198 ± 0.005 Å |
| α | 84.221 ± 0.01° |
| β | 80.036 ± 0.01° |
| γ | 82.136 ± 0.011° |
| Cell volume | 1075.4 ± 0.7 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 | 0.0873 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.1503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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 |
2240728.cif 2240728.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. |
2240728.cif 2240728.hkl |
| 136889 | 2015-05-18 | cif/ hkl/ Adding structures of 2240728 via cif-deposit CGI script. |
2240728.cif 2240728.hkl |
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Users of the data should acknowledge the original authors of the
structural data.