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Information card for entry 2108188
Preview
| Coordinates | 2108188.cif |
|---|---|
| Structure factors | 2108188.hkl |
| Original paper (by DOI) | HTML |
| Common name | compound 1beta |
|---|---|
| Formula | C10 H11 N O2 |
| Calculated formula | C10 H11 N O2 |
| SMILES | O/C(C)=C(\C(=O)C)c1ccncc1 |
| Title of publication | Phase transition and proton ordering at 50K in 3-(pyridin-4-yl)pentane-2,4-dione |
| Authors of publication | Truong, Khai-Nghi; Merkens, Carina; Meven, Martin; Faßbänder, Björn; Dronskowski, Richard; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 1172 - 1178 |
| a | 6.2755 ± 0.0002 Å |
| b | 8.6368 ± 0.0002 Å |
| c | 8.657 ± 0.0002 Å |
| α | 101.482 ± 0.003° |
| β | 96.2307 ± 0.0013° |
| γ | 96.0785 ± 0.0013° |
| Cell volume | 453.17 ± 0.02 Å3 |
| Cell temperature | 2.5 ± 0.5 K |
| Ambient diffraction temperature | 2.5 ± 0.5 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.146 |
| Residual factor for significantly intense reflections | 0.1069 |
| Weighted residual factors for significantly intense reflections | 0.2514 |
| Weighted residual factors for all reflections included in the refinement | 0.2844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.793 Å |
| Diffraction radiation type | neutrons |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205693 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 2108187, 2108188 via cif-deposit CGI script. |
2108188.cif 2108188.hkl |
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Users of the data should acknowledge the original authors of the
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