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Information card for entry 4507745
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| Coordinates | 4507745.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Di(1,5,7-triazabicyclo[4.4.0]dec-5-ene).Phthalatetrihydrate |
|---|---|
| Chemical name | 1,2,benzenedicarboxylate.bis(1,3,4,6,7,8-hexahydro-2H-pyrimido [1,2-a]pyrimidinium)trihydrate |
| Formula | C22 H38 N6 O7 |
| Calculated formula | C22 H38 N6 O7 |
| 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 | 8.5739 ± 0.0012 Å |
| b | 30.821 ± 0.004 Å |
| c | 9.7863 ± 0.0013 Å |
| α | 90° |
| β | 107.986 ± 0.002° |
| γ | 90° |
| Cell volume | 2459.7 ± 0.6 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0522 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4507745.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. |
4507745.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4507745.cif |
| 85658 | 2013-05-07 | cif/ Adding structures of 4507745 via cif-deposit CGI script. |
4507745.cif |
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Users of the data should acknowledge the original authors of the
structural data.