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Information card for entry 8105879
Preview
| Coordinates | 8105879.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H16 Cl3 N O2 |
|---|---|
| Calculated formula | C8 H16 Cl3 N O2 |
| SMILES | ClC(Cl)(Cl)C(=O)[O-].[NH2+](C(C)C)C(C)C |
| Title of publication | Synthesis and crystal structure of a new polymorph of diisopropylammonium trichloroacetate, C8H16Cl3NO2 |
| Authors of publication | Reiss, Guido J.; Meyer, Michaela K.; Graf, Jürgen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 5 |
| Pages of publication | 875 - 879 |
| a | 9.1804 ± 0.0005 Å |
| b | 19.4133 ± 0.001 Å |
| c | 13.9191 ± 0.0007 Å |
| α | 90° |
| β | 90.593 ± 0.003° |
| γ | 90° |
| Cell volume | 2480.6 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0733 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1338 |
| Weighted residual factors for all reflections included in the refinement | 0.1387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.257 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278210 (current) | 2022-09-27 | cif/ Adding structures of 8105879 via cif-deposit CGI script. |
8105879.cif |
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Users of the data should acknowledge the original authors of the
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