Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4508982
Preview
| Coordinates | 4508982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H14 N4 O7 P2 |
|---|---|
| Calculated formula | C4 H14 N4 O7 P2 |
| SMILES | c1[nH]cn[nH+]1.C(C)([NH3+])(P(=O)([O-])O)P(=O)(O)[O-].O |
| Title of publication | A Novel Supramolecular Plaster Based on An Organic Acid−Base Compound: Synthesis, Structure, Mechanical Properties, and Sterilizing Performance |
| Authors of publication | Chen, Shuo-ping; Yuan, Yi-xuan; Pan, Ling-ling; Xu, Shu-qin; Xia, Han; Yuan, Liang-jie |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 874 |
| a | 5.5117 ± 0.0004 Å |
| b | 9.3252 ± 0.0007 Å |
| c | 11.7405 ± 0.0009 Å |
| α | 77.762 ± 0.001° |
| β | 79.421 ± 0.001° |
| γ | 76.283 ± 0.001° |
| Cell volume | 567.23 ± 0.07 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
4508982.cif |
| 179625 | 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 4/50/89. |
4508982.cif |
| 97064 | 2014-01-29 | cif/ Adding structures of 4508982 via cif-deposit CGI script. |
4508982.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.