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Information card for entry 7216831
Preview
| Coordinates | 7216831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | dimelaminium sulfate |
|---|---|
| Formula | C6 H14 N12 O4 S |
| Calculated formula | C6 H14 N12 O4 S |
| SMILES | n1c([nH+]c(nc1N)N)N.n1c([nH+]c(nc1N)N)N.S(=O)(=O)([O-])[O-] |
| Title of publication | The influence of hydrogen bonding on the planar arrangement of melamine in crystal structures of its solvates, cocrystals and salts |
| Authors of publication | Vella-Zarb, Liana; Braga, Dario; Guy Orpen, A.; Baisch, Ulrich |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 35 |
| Pages of publication | 8147 |
| a | 18.041 ± 0.002 Å |
| b | 10.6373 ± 0.0014 Å |
| c | 14.289 ± 0.002 Å |
| α | 90° |
| β | 103.652 ± 0.014° |
| γ | 90° |
| Cell volume | 2664.7 ± 0.6 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| 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 | 0.2244 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.771 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216831.cif |
| 180499 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/68. |
7216831.cif |
| 123394 | 2014-09-08 | cif/ Updating files of 7216829, 7216830, 7216831, 7216832, 7216833 Original log message: Adding full bibliography for 7216829--7216833.cif. |
7216831.cif |
| 118217 | 2014-06-27 | cif/ Adding structures of 7216829, 7216830, 7216831, 7216832, 7216833 via cif-deposit CGI script. |
7216831.cif |
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Users of the data should acknowledge the original authors of the
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