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Information card for entry 2239879
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| Coordinates | 2239879.cif |
|---|---|
| Structure factors | 2239879.hkl |
| Original IUCr paper | HTML |
| Common name | Allylammonium hydrogen succinate |
|---|---|
| Formula | C7 H13 N O4 |
| Calculated formula | C7 H13 N O4 |
| SMILES | [NH3+]CC=C.[O-]C(=O)CCC(=O)O |
| Title of publication | Crystal structure of allylammonium hydrogen succinate at 100K |
| Authors of publication | Dziuk, Błażej; Zarychta, Bartosz; Ejsmont, Krzysztof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o917 - o918 |
| a | 8.5649 ± 0.0003 Å |
| b | 9.4364 ± 0.0003 Å |
| c | 10.8051 ± 0.0004 Å |
| α | 88.838 ± 0.003° |
| β | 87.482 ± 0.003° |
| γ | 82.843 ± 0.003° |
| Cell volume | 865.55 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0482 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239879.cif 2239879.hkl |
| 181317 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/98. |
2239879.cif 2239879.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2239879.cif 2239879.hkl |
| 121861 | 2014-08-10 | cif/ hkl/ Adding structures of 2239879 via cif-deposit CGI script. |
2239879.cif 2239879.hkl |
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Users of the data should acknowledge the original authors of the
structural data.