Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241116
Preview
| Coordinates | 2241116.cif |
|---|---|
| Structure factors | 2241116.hkl |
| Original IUCr paper | HTML |
| Common name | Benzimidazolium salicylate |
|---|---|
| Chemical name | 1<i>H</i>-Benzo[<i>d</i>]imidazol-3-ium 2-hydroxybenzoate |
| Formula | C14 H12 N2 O3 |
| Calculated formula | C14 H12 N2 O3 |
| SMILES | c1(ccccc1O)C(=O)[O-].c12ccccc1[nH+]c[nH]2 |
| Title of publication | Crystal structure of benzimidazolium salicylate |
| Authors of publication | Amudha, M.; Kumar, P. Praveen; Chakkaravarthi, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o794 - o795 |
| a | 7.4776 ± 0.0003 Å |
| b | 6.7002 ± 0.0002 Å |
| c | 24.9017 ± 0.0009 Å |
| α | 90° |
| β | 94.445 ± 0.002° |
| γ | 90° |
| Cell volume | 1243.86 ± 0.08 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0822 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1237 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241116.cif 2241116.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241116.cif 2241116.hkl |
| 158369 | 2015-09-26 | cif/ hkl/ Adding structures of 2241116 via cif-deposit CGI script. |
2241116.cif 2241116.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.