Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244018
Preview
| Coordinates | 2244018.cif |
|---|---|
| Structure factors | 2244018.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(3-Hydroxypropyl)-1<i>H</i>-benzimidazol-3-ium nitrate |
|---|---|
| Formula | C10 H13 N3 O4 |
| Calculated formula | C10 H13 N3 O4 |
| SMILES | OCCCc1[nH]c2ccccc2[nH+]1.O=N(=O)[O-] |
| Title of publication | The molecular and crystal structures of 2-(3-hydroxypropyl)benzimidazole and its nitrate salt |
| Authors of publication | Rakhmonova, Dilnoza; Kadirova, Zukhra; Torambetov, Batirbay; Kadirova, Shakhnoza; Ashurov, Jamshid; Shishkina, Svitlana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 8.51 ± 0.0003 Å |
| b | 8.2525 ± 0.0004 Å |
| c | 16.513 ± 0.0007 Å |
| α | 90° |
| β | 93.76 ± 0.004° |
| γ | 90° |
| Cell volume | 1157.19 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272183 (current) | 2022-01-21 | cif/ hkl/ Adding structures of 2244017, 2244018 via cif-deposit CGI script. |
2244018.cif 2244018.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.