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Information card for entry 1544291
Preview
| Coordinates | 1544291.cif |
|---|---|
| Structure factors | 1544291.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Benzene-1,2-diaminium phosphite |
|---|---|
| Chemical name | Benzene-1,2-diaminium bis(hydrogen phosphonate) |
| Formula | C6 H14 N2 O6 P2 |
| Calculated formula | C6 H14 N2 O6 P2 |
| SMILES | c1(ccccc1[NH3+])[NH3+].O=P(O)[O-].[O-]P(=O)O |
| Title of publication | Benzene-1,2-diaminium bis(hydrogen phosphonate) |
| Authors of publication | Zahid, Md.; Akilan, R.; Ganesh, T.; Kumar, R. Mohan; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161591 |
| a | 13.6564 ± 0.0006 Å |
| b | 12.3755 ± 0.0004 Å |
| c | 7.7281 ± 0.0003 Å |
| α | 90° |
| β | 117.586 ± 0.001° |
| γ | 90° |
| Cell volume | 1157.61 ± 0.08 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0349 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544291.cif 1544291.hkl |
| 187347 | 2016-10-15 | cif/ hkl/ Adding structures of 1544291 via cif-deposit CGI script. |
1544291.cif 1544291.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.