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Information card for entry 7216829
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| Coordinates | 7216829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bis-1,2,3-Triamino-2,4,6-triazinium ethylenetriaminetetraacetate diaqua |
|---|---|
| Formula | C16 H32 N14 O10 |
| Calculated formula | C16 H32 N14 O10 |
| SMILES | c1(nc([nH+]c(n1)N)N)N.[O-]C(=O)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].O.c1(nc([nH+]c(n1)N)N)N.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 | 7.0884 ± 0.0003 Å |
| b | 7.715 ± 0.0002 Å |
| c | 11.634 ± 0.0005 Å |
| α | 80.755 ± 0.003° |
| β | 78.037 ± 0.004° |
| γ | 83.455 ± 0.003° |
| Cell volume | 612.18 ± 0.04 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 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 | 0.0655 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.897 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180499 (current) | 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. |
7216829.cif |
| 123394 | 2014-09-08 | cif/ Updating files of 7216829, 7216830, 7216831, 7216832, 7216833 Original log message: Adding full bibliography for 7216829--7216833.cif. |
7216829.cif |
| 118217 | 2014-06-27 | cif/ Adding structures of 7216829, 7216830, 7216831, 7216832, 7216833 via cif-deposit CGI script. |
7216829.cif |
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