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Information card for entry 2239753
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| Coordinates | 2239753.cif |
|---|---|
| Structure factors | 2239753.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Allylammonium hydrogen oxalate hemihydrate |
|---|---|
| Formula | C5 H10 N O4.5 |
| Calculated formula | C5 H10 N O4.5 |
| SMILES | [NH3+]CC=C.C(=O)(C(=O)[O-])O.O |
| Title of publication | Allylammonium hydrogen oxalate hemihydrate |
| 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 | 8 |
| Pages of publication | o852 |
| a | 21.578 ± 0.003 Å |
| b | 5.6521 ± 0.0004 Å |
| c | 13.8629 ± 0.0017 Å |
| α | 90° |
| β | 118.415 ± 0.017° |
| γ | 90° |
| Cell volume | 1487 ± 0.4 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0636 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.902 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239753.cif 2239753.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239753.cif 2239753.hkl |
| 181316 | 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 2/23/97. |
2239753.cif 2239753.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. |
2239753.cif 2239753.hkl |
| 120004 | 2014-07-11 | cif/ hkl/ Adding structures of 2239753 via cif-deposit CGI script. |
2239753.cif 2239753.hkl |
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Users of the data should acknowledge the original authors of the
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