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Information card for entry 2105215
Preview
| Coordinates | 2105215.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C9 H15 N O4 S |
|---|---|
| Calculated formula | C9 H15 N O4 S |
| SMILES | S(=O)(=O)([O-])C.Oc1ccc(cc1)CC[NH3+] |
| Title of publication | 42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation |
| Authors of publication | Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | 453 - 464 |
| a | 5.0262 ± 0.0001 Å |
| b | 10.0739 ± 0.0002 Å |
| c | 21.7126 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1099.38 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0537 |
| Weighted residual factors for all reflections included in the refinement | 0.0548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.