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Information card for entry 7229186
Preview
| Coordinates | 7229186.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H6 Cl3 N3 O2 |
|---|---|
| Calculated formula | C6 H6 Cl3 N3 O2 |
| SMILES | ClC(Cl)(Cl)C(=O)[O-].[nH+]1ccncc1N |
| Title of publication | Synthon trends according to acid strength and geometry in salts of N-heterocyclic bases |
| Authors of publication | Valdo, Ana Karoline Silva Medanha; Sarotti, Ariel Marcelo; Martins, Felipe Terra |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 13.6957 ± 0.0003 Å |
| b | 5.5311 ± 0.0001 Å |
| c | 14.345 ± 0.0003 Å |
| α | 90° |
| β | 109.224 ± 0.001° |
| γ | 90° |
| Cell volume | 1026.07 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201007 (current) | 2017-09-19 | cif/ Adding structures of 7229184, 7229185, 7229186, 7229187, 7229188, 7229189, 7229190, 7229191, 7229192 via cif-deposit CGI script. |
7229186.cif |
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Users of the data should acknowledge the original authors of the
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