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Information card for entry 1560296
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| Coordinates | 1560296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | alpha-N,N''-diacetylbiuret |
|---|---|
| Chemical name | alpha-1,5-diacetyl biuret |
| Formula | C6 H9 N3 O4 |
| Calculated formula | C6 H9 N3 O4 |
| SMILES | O=C(NC(=O)NC(=O)C)NC(=O)C |
| Title of publication | Polymorphism ofN,N′′-Diacetylbiuret Studied by Solid-State13C and15N NMR Spectroscopy, DFT Calculations, and X-ray Diffraction |
| Authors of publication | Macholl, Sven; Lentz, Dieter; Börner, Frank; Buntkowsky, Gerd |
| Journal of publication | Chemistry - A European Journal |
| Year of publication | 2007 |
| Journal volume | 13 |
| Journal issue | 21 |
| Pages of publication | 6139 - 6149 |
| a | 12.191 ± 0.002 Å |
| b | 5.344 ± 0.0009 Å |
| c | 13.545 ± 0.002 Å |
| α | 90° |
| β | 112.401 ± 0.003° |
| γ | 90° |
| Cell volume | 815.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.069 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1626 |
| Weighted residual factors for all reflections included in the refinement | 0.1779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261835 (current) | 2021-02-07 | cif/ Adding structures of 1560296 via cif-deposit CGI script. |
1560296.cif |
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Users of the data should acknowledge the original authors of the
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