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Information card for entry 4507208
Preview
| Coordinates | 4507208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-hydroxyethylammonium benzoate |
|---|---|
| Formula | C9 H13 N O3 |
| Calculated formula | C9 H13 N O3 |
| SMILES | [NH3+]CCO.[O-]C(=O)c1ccccc1 |
| Title of publication | Supramolecular Assembly and Ab Initio Quantum Chemical Calculations of 2-Hydroxyethylammonium Salts ofpara-Substituted Benzoic Acids |
| Authors of publication | Crisan, Manuela; Bourosh, Paulina; Chumakov, Yurii; Petric, Mihaela; Ilia, Gheorghe |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 143 |
| a | 7.9085 ± 0.0016 Å |
| b | 11.011 ± 0.002 Å |
| c | 21.752 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1894.2 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507208.cif |
| 179608 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/72. |
4507208.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507208.cif |
| 73852 | 2013-02-21 | cif/ Adding structures of 4507208, 4507209, 4507210, 4507211, 4507212, 4507213, 4507214 via cif-deposit CGI script. |
4507208.cif |
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Users of the data should acknowledge the original authors of the
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