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Information card for entry 7229189
Preview
| Coordinates | 7229189.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H6 Br N3 |
|---|---|
| Calculated formula | C4 H6 Br N3 |
| SMILES | [Br-].n1cc[nH+]cc1N |
| 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 | 5.0554 ± 0.0009 Å |
| b | 7.5644 ± 0.0013 Å |
| c | 9.029 ± 0.0014 Å |
| α | 72.096 ± 0.011° |
| β | 79.191 ± 0.011° |
| γ | 80.625 ± 0.011° |
| Cell volume | 320.68 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229189.cif |
| 201007 | 2017-09-19 | cif/ Adding structures of 7229184, 7229185, 7229186, 7229187, 7229188, 7229189, 7229190, 7229191, 7229192 via cif-deposit CGI script. |
7229189.cif |
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Users of the data should acknowledge the original authors of the
structural data.