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Information card for entry 2108187
Preview
| Coordinates | 2108187.cif |
|---|---|
| Structure factors | 2108187.hkl |
| Original paper (by DOI) | HTML |
| Common name | compound 1alpha |
|---|---|
| Formula | C10 H11 N O2 |
| Calculated formula | C10 H11 N O2 |
| 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 | 11.0366 ± 0.0004 Å |
| b | 13.2899 ± 0.0005 Å |
| c | 6.3763 ± 0.0002 Å |
| α | 90° |
| β | 99.548 ± 0.002° |
| γ | 90° |
| Cell volume | 922.29 ± 0.06 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.126 |
| Residual factor for significantly intense reflections | 0.0815 |
| Weighted residual factors for significantly intense reflections | 0.1867 |
| Weighted residual factors for all reflections included in the refinement | 0.2208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.793 Å |
| Diffraction radiation type | neutrons |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205693 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 2108187, 2108188 via cif-deposit CGI script. |
2108187.cif 2108187.hkl |
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Users of the data should acknowledge the original authors of the
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