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Information card for entry 4507743
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| Coordinates | 4507743.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | bis(1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidinium)glutarate.pentahydrate |
|---|---|
| Formula | C19 H44 N6 O9 |
| Calculated formula | C19 H44 N6 O9 |
| SMILES | O=C([O-])CCCC(=O)[O-].N1CCCN2CCC[NH+]=C12.N1CCCN2CCC[NH+]=C12.O.O.O.O.O |
| Title of publication | Water of Hydration in 2:1 Hydrogen-Bonded Complexes between 1,5,7-Triazabicyclo[4.4.0]dec-5-ene and Dicarboxylic Acids |
| Authors of publication | Yadav, Vitthal N.; Görbitz, Carl Henrik |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 2174 |
| a | 7.389 ± 0.003 Å |
| b | 12.276 ± 0.005 Å |
| c | 14.769 ± 0.006 Å |
| α | 89.541 ± 0.005° |
| β | 78.601 ± 0.005° |
| γ | 84.3 ± 0.006° |
| Cell volume | 1306.6 ± 0.9 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 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 | 0.0939 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507743.cif |
| 179613 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77. |
4507743.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4507743.cif |
| 85656 | 2013-05-07 | cif/ Adding structures of 4507743 via cif-deposit CGI script. |
4507743.cif |
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Users of the data should acknowledge the original authors of the
structural data.