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Information card for entry 2311086
Preview
| Coordinates | 2311086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C H4 N2 O |
|---|---|
| Calculated formula | C H4 N2 O |
| SMILES | C(=O)(N)N |
| Title of publication | Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. I. Theory |
| Authors of publication | Hoser, Anna A.; Madsen, Anders Ø. |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 206 - 214 |
| a | 5.578 ± 0.0006 Å |
| b | 5.578 ± 0.0006 Å |
| c | 4.686 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 145.8 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 113 |
| Hermann-Mauguin space group symbol | P -4 21 m |
| Hall space group symbol | P -4 2ab |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.158 |
| Weighted residual factors for all reflections included in the refinement | 0.1581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.267 |
| Diffraction radiation wavelength | 0.5996 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2311086.cif |
| 177023 | 2016-02-27 | cif/ Adding structures of 2311086 via cif-deposit CGI script. |
2311086.cif |
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Users of the data should acknowledge the original authors of the
structural data.