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Information card for entry 2019800
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| Coordinates | 2019800.cif |
|---|---|
| Structure factors | 2019800.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-amino-1<i>H</i>-benzimidazolium 2-octynoate |
|---|---|
| Formula | C15 H19 N3 O2 |
| Calculated formula | C15 H19 N3 O2 |
| SMILES | [O-]C(=O)C#CCCCCC.Nc1[nH]c2ccccc2[nH+]1 |
| 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 | 9.295 ± 0.003 Å |
| b | 13.713 ± 0.005 Å |
| c | 11.81 ± 0.004 Å |
| α | 90° |
| β | 101.638 ± 0.005° |
| γ | 90° |
| Cell volume | 1474.4 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.98 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 | 0.1562 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| 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. |
2019800.cif 2019800.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019800.cif 2019800.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. |
2019800.cif 2019800.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. |
2019800.cif 2019800.hkl |
| 130095 | 2015-01-25 | cif/ hkl/ Adding structures of 2019800, 2019801 via cif-deposit CGI script. |
2019800.cif 2019800.hkl |
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