Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108182
Preview
| Coordinates | 2108182.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Phosphoric acid |
|---|---|
| Chemical name | Phosphoric acid |
| Formula | D3 O4 P |
| Calculated formula | D3 O4 P |
| SMILES | P(=O)(O[2H])(O[2H])O[2H] |
| Title of publication | A new high-pressure polymorph of phosphoric acid |
| Authors of publication | Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 1068 - 1074 |
| a | 4.5549 ± 0.0007 Å |
| b | 8.3362 ± 0.0012 Å |
| c | 14.1067 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 535.64 ± 0.13 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Cell measurement pressure | 3.96 kPa |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| RFsqd | 0.1104 |
| Goodness-of-fit parameter for all reflections | 1.14 |
| Method of determination | powder diffraction |
| Diffraction radiation type | Neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205692 (current) | 2018-01-26 | cif/ Adding structures of 2108158, 2108159, 2108160, 2108161, 2108162, 2108163, 2108164, 2108165, 2108166, 2108167, 2108168, 2108169, 2108170, 2108171, 2108172, 2108173, 2108174, 2108175, 2108176, 2108177, 2108178, 2108179, 2108180, 2108181, 2108182, 2108183, 2108184, 2108185, 2108186 via cif-deposit CGI script. |
2108182.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.