Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4003382
Preview
| Coordinates | 4003382.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | F H8 N2 O3 P |
|---|---|
| Calculated formula | F H8 N2 O3 P |
| SMILES | P(=O)(F)([O-])[O-].[NH4+].[NH4+] |
| Title of publication | Monofluorophosphates: A New Source of Deep-Ultraviolet Nonlinear Optical Materials |
| Authors of publication | Xiong, Lin; Chen, Jie; Lu, Jing; Pan, Chun-Ya; Wu, Li-Ming |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2018 |
| Journal volume | 30 |
| Journal issue | 21 |
| Pages of publication | 7823 |
| a | 7.9407 ± 0.0007 Å |
| b | 11.3362 ± 0.001 Å |
| c | 6.0308 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 542.88 ± 0.08 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231556 (current) | 2019-11-22 | cif/ Adding structures of 4003382 via cif-deposit CGI script. |
4003382.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.