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Information card for entry 7231740
Preview
| Coordinates | 7231740.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(3-methylimidazolium-1-yl)propanoate monohydrate |
|---|---|
| Formula | C7 H12 N2 O3 |
| Calculated formula | C7 H12 N2 O3 |
| Title of publication | Computational and analytical approaches for investigating hydrates: the neat and hydrated solid-state forms of 3-(3-methylimidazolium-1-yl)propanoate |
| Authors of publication | Braun, Doris E.; Lampl, Martin; Wurst, Klaus; Kahlenberg, Volker; Griesser, Ulrich J.; Schottenberger, Herwig |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 48 |
| Pages of publication | 7826 |
| a | 7.7258 ± 0.0007 Å |
| b | 12.6758 ± 0.0012 Å |
| c | 8.8421 ± 0.0009 Å |
| α | 90° |
| β | 105.55 ± 0.01° |
| γ | 90° |
| Cell volume | 834.22 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7231740.cif |
| 229048 | 2019-11-17 | cif/ Updating files of 7231738, 7231739, 7231740, 7231741 Original log message: Adding full bibliography for 7231738--7231741.cif. |
7231740.cif |
| 211714 | 2018-10-31 | cif/ Adding structures of 7231738, 7231739, 7231740, 7231741 via cif-deposit CGI script. |
7231740.cif |
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Users of the data should acknowledge the original authors of the
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