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Information card for entry 2107485
Preview
| Coordinates | 2107485.cif |
|---|---|
| Structure factors | 2107485.hkl |
| Original paper (by DOI) | HTML |
| Formula | C6 H6 N4 O4 |
|---|---|
| Calculated formula | C6 H6 N4 O4 |
| SMILES | o1c(ccc1/C=N/NC(=O)N)N(=O)=O |
| Title of publication | New polymorphs of an old drug: conformational and synthon polymorphism of 5-nitrofurazone |
| Authors of publication | Pogoda, Dorota; Janczak, Jan; Videnova-Adrabinska, Veneta |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 263 - 273 |
| a | 13.5703 ± 0.0006 Å |
| b | 7.8254 ± 0.0003 Å |
| c | 7.9677 ± 0.0004 Å |
| α | 90° |
| β | 102.26 ± 0.004° |
| γ | 90° |
| Cell volume | 826.82 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0413 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0771 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181885 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/74. |
2107485.cif 2107485.hkl |
| 180693 | 2016-04-02 | cif/ hkl/ Adding structures of 2107484, 2107485 via cif-deposit CGI script. |
2107485.cif 2107485.hkl |
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public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.