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Information card for entry 2105219
Preview
| Coordinates | 2105219.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Formula | C14 H18 N O5.5 S |
|---|---|
| Calculated formula | C14 H18 N O5.5 S |
| SMILES | S(=O)(=O)([O-])c1ccc(O)cc1.Oc1ccc(cc1)CC[NH3+].O |
| 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 | 7.6261 ± 0.0005 Å |
| b | 34.974 ± 0.002 Å |
| c | 10.9159 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2911.4 ± 0.3 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 | 0.0818 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0446 |
| Weighted residual factors for all reflections included in the refinement | 0.0484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.751 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2105219.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105219.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105219.cif |
| 86312 | 2013-06-06 | smi/2 Adding SMILES for checked/fixed compounds initially containing S or O bracketed atoms. |
2105219.cif |
| 66048 | 2012-09-06 | cif/ Adding structures of 2105210, 2105211, 2105212, 2105213, 2105214, 2105215, 2105216, 2105217, 2105218, 2105219, 2105220, 2105221, 2105222, 2105223, 2105224, 2105225, 2105226, 2105227, 2105228, 2105229, 2105230, 2105231, 2105232, 2105233, 2105234, 2105235, 2105236, 2105237, 2105238, 2105239, 2105240, 2105241, 2105242, 2105243, 2105244, 2105245, 2105246, 2105247, 2105248 via cif-deposit CGI script. |
2105219.cif |
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Users of the data should acknowledge the original authors of the
structural data.