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Information card for entry 1507210
Preview
| Coordinates | 1507210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 1-(2-hydroxyethyl)pyrrolidin-1-ium benzoate |
|---|---|
| Chemical name | 1-(2-hydroxyethyl)pyrrolidin-1-ium benzoate |
| Formula | C13 H19 N O3 |
| Calculated formula | C13 H19 N O3 |
| SMILES | [O-]C(=O)c1ccccc1.OCC[NH+]1CCCC1 |
| Title of publication | Protic pharmaceutical ionic liquids and solids: Aspects of protonics |
| Authors of publication | Stoimenovski, Jelena; Dean, Pamela M.; Izgorodina, Ekaterina I.; MacFarlane, Douglas R. |
| Journal of publication | Faraday Discussions |
| Year of publication | 2012 |
| Journal volume | 154 |
| Pages of publication | 335 |
| a | 19.76 ± 0.004 Å |
| b | 11.178 ± 0.002 Å |
| c | 11.485 ± 0.002 Å |
| α | 90° |
| β | 95.28 ± 0.01° |
| γ | 90° |
| Cell volume | 2526 ± 0.8 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1095 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507210.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1507210.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507210.cif |
| 52024 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507206, 1507207, 1507208, 1507209, 1507210, 1507211, 1507212 via cif-deposit CGI script. |
1507210.cif |
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Users of the data should acknowledge the original authors of the
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