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Information card for entry 2017927
Preview
| Coordinates | 2017927.cif |
|---|---|
| Structure factors | 2017927.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,6-diacetaminopyridine dimethylformamide monosolvate |
|---|---|
| Formula | C12 H18 N4 O3 |
| Calculated formula | C12 H18 N4 O3 |
| SMILES | CC(=O)Nc1cccc(n1)NC(=O)C.O=CN(C)C |
| Title of publication | Five pseudopolymorphs and a cocrystal of nitrofurantoin |
| Authors of publication | Tutughamiarso, Maya; Bolte, Michael; Wagner, Guido; Egert, Ernst |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o18 - o25 |
| a | 11.3031 ± 0.0007 Å |
| b | 13.1539 ± 0.0008 Å |
| c | 9.3959 ± 0.0005 Å |
| α | 90° |
| β | 94.327 ± 0.005° |
| γ | 90° |
| Cell volume | 1393 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.927 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017927.cif 2017927.hkl |
| 180848 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017927.cif 2017927.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017927.cif 2017927.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017927.cif 2017927.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017927.cif 2017927.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017927.cif 2017927.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017927.cif 2017927.hkl |
| 9280 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 2017922, 2017923, 2017924, 2017925, 2017926, 2017927, 2017928 via cif-deposit CGI script. |
2017927.cif |
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Users of the data should acknowledge the original authors of the
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