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Information card for entry 7231741
Preview
| Coordinates | 7231741.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1 (2 carboxyethyl)-3-methylimidazolium chloride |
|---|---|
| Formula | C7 H11 Cl N2 O2 |
| Calculated formula | C7 H11 Cl N2 O2 |
| 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 | 20.1911 ± 0.0009 Å |
| b | 7.9146 ± 0.0003 Å |
| c | 22.5627 ± 0.0011 Å |
| α | 90° |
| β | 92.268 ± 0.002° |
| γ | 90° |
| Cell volume | 3602.8 ± 0.3 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0292 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0715 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 229048 (current) | 2019-11-17 | cif/ Updating files of 7231738, 7231739, 7231740, 7231741 Original log message: Adding full bibliography for 7231738--7231741.cif. |
7231741.cif |
| 211714 | 2018-10-31 | cif/ Adding structures of 7231738, 7231739, 7231740, 7231741 via cif-deposit CGI script. |
7231741.cif |
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Users of the data should acknowledge the original authors of the
structural data.