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Information card for entry 2107484
Preview
| Coordinates | 2107484.cif |
|---|---|
| Structure factors | 2107484.hkl |
| Original IUCr paper | 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 | 4.1964 ± 0.0003 Å |
| b | 7.0129 ± 0.0005 Å |
| c | 14.4528 ± 0.001 Å |
| α | 90° |
| β | 90.924 ± 0.007° |
| γ | 90° |
| Cell volume | 425.28 ± 0.05 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0526 |
| Weighted residual factors for all reflections included in the refinement | 0.0592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
2107484.cif 2107484.hkl |
| 180693 | 2016-04-02 | cif/ hkl/ Adding structures of 2107484, 2107485 via cif-deposit CGI script. |
2107484.cif 2107484.hkl |
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Users of the data should acknowledge the original authors of the
structural data.