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Information card for entry 2235775
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| Coordinates | 2235775.cif |
|---|---|
| Structure factors | 2235775.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Bis(melaminium) succinate succinic acid monosolvate dihydrate |
|---|---|
| Chemical name | Bis(2,4,6-triamino-1,3,5-triazin-1-ium) succinate succinic acid monosolvate dihydrate |
| Formula | C14 H28 N12 O10 |
| Calculated formula | C14 H28 N12 O10 |
| SMILES | c1(nc([nH+]c(n1)N)N)N.C(C(=O)[O-])CC(=O)[O-].C(C(=O)O)CC(=O)O.O.c1([nH+]c(nc(n1)N)N)N.O |
| Title of publication | Bis(melaminium) succinate succinic acid monosolvate dihydrate |
| Authors of publication | Froschauer, Barbara; Weil, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2555 |
| a | 7.1193 ± 0.0007 Å |
| b | 8.165 ± 0.0008 Å |
| c | 9.5595 ± 0.0009 Å |
| α | 88.013 ± 0.002° |
| β | 84.647 ± 0.002° |
| γ | 88.093 ± 0.002° |
| Cell volume | 552.68 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| 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. |
2235775.cif 2235775.hkl |
| 181279 | 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 2/23/57. |
2235775.cif 2235775.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235775.cif 2235775.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235775.cif 2235775.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235775.cif 2235775.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235775.cif 2235775.hkl |
| 65774 | 2012-09-06 | cif/ Adding structures of 2235775 via cif-deposit CGI script. |
2235775.cif |
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Users of the data should acknowledge the original authors of the
structural data.