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Information card for entry 2242681
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| Coordinates | 2242681.cif |
|---|---|
| Structure factors | 2242681.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>L</i>-Asparaginium bromide monohydrate |
|---|---|
| Formula | C4 H11 Br N2 O4 |
| Calculated formula | C4 H11 Br N2 O4 |
| SMILES | [Br-].O=C(O)[C@@H]([NH3+])CC(=O)N.O |
| Title of publication | Crystal structures of three halide salts of <small>L</small>-asparagine: an isostructural series |
| Authors of publication | de Moraes, Lygia S.; Kennedy, Alan R.; Logan, Charlie R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| Pages of publication | 1619 - 1623 |
| a | 5.2167 ± 0.0002 Å |
| b | 10.2784 ± 0.0005 Å |
| c | 8.3063 ± 0.0004 Å |
| α | 90° |
| β | 103.606 ± 0.005° |
| γ | 90° |
| Cell volume | 432.88 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0305 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0602 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211564 (current) | 2018-10-20 | cif/ hkl/ Adding structures of 2242680, 2242681, 2242682 via cif-deposit CGI script. |
2242681.cif 2242681.hkl |
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