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Information card for entry 2108743
Preview
| Coordinates | 2108743.cif |
|---|---|
| Structure factors | 2108743.hkl |
| Original paper (by DOI) | 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 | 6.999 ± 0.001 Å |
| b | 8.378 ± 0.002 Å |
| c | 9.249 ± 0.002 Å |
| α | 116.22 ± 0.03° |
| β | 101.88 ± 0.03° |
| γ | 91.18 ± 0.03° |
| Cell volume | 472.3 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0408 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.271 |
| 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. |
2108743.cif 2108743.hkl |
| 261214 | 2021-01-26 | cif/ hkl/ Adding structures of 2108742, 2108743, 2108744, 2108745 via cif-deposit CGI script. |
2108743.cif 2108743.hkl |
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Users of the data should acknowledge the original authors of the
structural data.