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Information card for entry 1560297
Preview
| Coordinates | 1560297.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | beta-N,N''-diacetylbiuret |
|---|---|
| Chemical name | beta-1,5-diacteyl biuret |
| Formula | C6 H9 N3 O4 |
| Calculated formula | C6 H9 N3 O4 |
| SMILES | C(=O)(C)NC(=O)NC(=O)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 | 4.4215 ± 0.0012 Å |
| b | 20.224 ± 0.006 Å |
| c | 9.3 ± 0.003 Å |
| α | 90° |
| β | 93.496 ± 0.006° |
| γ | 90° |
| Cell volume | 830.1 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0754 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261836 (current) | 2021-02-07 | cif/ Adding structures of 1560297 via cif-deposit CGI script. |
1560297.cif |
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Users of the data should acknowledge the original authors of the
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