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Information card for entry 2241678
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| Coordinates | 2241678.cif |
|---|---|
| Structure factors | 2241678.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>m</i>-Xylylenediaminium sulfate |
|---|---|
| Chemical name | [1,3-Phenylenebis(methylene)]bis(azanium) sulfate |
| Formula | C8 H14 N2 O4 S |
| Calculated formula | C8 H14 N2 O4 S |
| SMILES | S(=O)(=O)([O-])[O-].[NH3+]Cc1cccc(c1)C[NH3+] |
| Title of publication | <i>m</i>-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Guesmi, Afef; Gatfaoui, Sofian; Roisnel, Thierry; Marouani, Houda |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 6 |
| Pages of publication | 776 - 779 |
| a | 12.841 ± 0.001 Å |
| b | 6.0989 ± 0.0005 Å |
| c | 15.9642 ± 0.0009 Å |
| α | 90° |
| β | 125.791 ± 0.004° |
| γ | 90° |
| Cell volume | 1014.15 ± 0.14 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241678.cif 2241678.hkl |
| 182569 | 2016-05-05 | cif/ hkl/ Adding structures of 2241678 via cif-deposit CGI script. |
2241678.cif 2241678.hkl |
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Users of the data should acknowledge the original authors of the
structural data.