Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
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 |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.