Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7223927
Preview
| Coordinates | 7223927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H30 N4 O13 P4 |
|---|---|
| Calculated formula | C8 H30 N4 O13 P4 |
| SMILES | C([NH3+])(P(=O)(O)[O-])(P(=O)(O)[O-])C.C1[NH2+]CC[NH2+]C1.O.C(C)([NH3+])(P(=O)(O)[O-])P(=O)([O-])O |
| Title of publication | Hydrous salts of 1-aminoethylidenediphosphonic acid and piperazidine: temperature induced reversible structural transformation in humid environment |
| Authors of publication | Yuan, Liangjie; Tian, Di; Chen, Shuo-ping; Li, Lang |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 22.6149 ± 0.0019 Å |
| b | 6.6814 ± 0.0006 Å |
| c | 13.5696 ± 0.0012 Å |
| α | 90° |
| β | 100.598 ± 0.001° |
| γ | 90° |
| Cell volume | 2015.4 ± 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 | 0.028 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 174566 (current) | 2016-01-19 | cif/ Adding structures of 7223927, 7223928 via cif-deposit CGI script. |
7223927.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.