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Information card for entry 4507273
Preview
| Coordinates | 4507273.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3,4 DAP phosphate |
|---|---|
| Chemical name | 3,4 diaminopyridine dihydrogen phosphate |
| Formula | C5 H10 N3 O4 P |
| Calculated formula | C5 H10 N3 O4 P |
| SMILES | P(=O)([O-])(O)O.[nH+]1cc(N)c(N)cc1 |
| Title of publication | Crystal Structure and Solid-State Properties of 3,4-Diaminopyridine Dihydrogen Phosphate and Their Comparison with Other Diaminopyridine Salts |
| Authors of publication | Mahé Nathalie; Nicolaï Béatrice; Allouchi, Hassan; Barrio, Maria; Do, Bernard; Céolin, René; Tamarit, Josep-Lluis; Rietveld, Ivo B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 708 |
| a | 20.3871 ± 0.0013 Å |
| b | 7.7263 ± 0.0002 Å |
| c | 14.6064 ± 0.0009 Å |
| α | 90° |
| β | 128.494 ± 0.01° |
| γ | 90° |
| Cell volume | 1800.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0577 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.7107 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. |
4507273.cif |
| 179608 | 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 4/50/72. |
4507273.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4507273.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507273.cif |
| 73882 | 2013-02-21 | cif/ Adding structures of 4507273 via cif-deposit CGI script. |
4507273.cif |
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