Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019801
Preview
| Coordinates | 2019801.cif |
|---|---|
| Structure factors | 2019801.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-amino-1<i>H</i>-benzimidazolium 3-phenylpropynoate |
|---|---|
| Formula | C16 H13 N3 O2 |
| Calculated formula | C16 H13 N3 O2 |
| SMILES | O=C([O-])C#Cc1ccccc1.Nc1[nH]c2c([nH+]1)cccc2 |
| Title of publication | Charge-assisted hydrogen bonding in salts of 2-amino-1<i>H</i>-benzimidazole with 3-phenylpropynoic acid and oct-2-ynoic acid |
| Authors of publication | Arderne, Charmaine; Olivier, Denise K.; Ndinteh, Derek T. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| a | 11.9391 ± 0.0011 Å |
| b | 11.3093 ± 0.001 Å |
| c | 11.7865 ± 0.0011 Å |
| α | 90° |
| β | 118.531 ± 0.002° |
| γ | 90° |
| Cell volume | 1398.2 ± 0.2 Å3 |
| Cell temperature | 100.1 K |
| Ambient diffraction temperature | 100.15 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019801.cif 2019801.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019801.cif 2019801.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019801.cif 2019801.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019801.cif 2019801.hkl |
| 130095 | 2015-01-25 | cif/ hkl/ Adding structures of 2019800, 2019801 via cif-deposit CGI script. |
2019801.cif 2019801.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.