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Information card for entry 2108742
Preview
| Coordinates | 2108742.cif |
|---|---|
| Structure factors | 2108742.hkl |
| Original IUCr paper | HTML |
| Formula | C7.5 H10 N3 O4 |
|---|---|
| Calculated formula | C7.5 H10 N3 O4 |
| Title of publication | Effect of disordered imidazole substructure on proton dynamics in imidazolium malonic acid salt |
| Authors of publication | Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Hilczer, Bożena |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 31 - 40 |
| a | 6.905 ± 0.0013 Å |
| b | 8.394 ± 0.0013 Å |
| c | 9.339 ± 0.0006 Å |
| α | 117.56 ± 0.012° |
| β | 102.07 ± 0.02° |
| γ | 89.39 ± 0.015° |
| Cell volume | 466.94 ± 0.14 Å3 |
| Cell temperature | 14 ± 2 K |
| Ambient diffraction temperature | 14 ± 2 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 | 0.0623 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.172 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261797 (current) | 2021-02-05 | cif/ Updating files of 2108742, 2108743, 2108744, 2108745 Original log message: Adding full bibliography for 2108742--2108745.cif. |
2108742.cif 2108742.hkl |
| 261214 | 2021-01-26 | cif/ hkl/ Adding structures of 2108742, 2108743, 2108744, 2108745 via cif-deposit CGI script. |
2108742.cif 2108742.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.