Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312095
Preview
| Coordinates | 2312095.cif |
|---|---|
| Structure factors | 2312095.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-5-cyanopyridinium diphenylphosphinate |
|---|---|
| Formula | C18 H16 N3 O2 P |
| Calculated formula | C18 H16 N3 O2 P |
| SMILES | c1(ccccc1)P(=O)(c1ccccc1)[O-].c1(ccc(c[nH+]1)C#N)N |
| Title of publication | Proton-transfer salts of diphenylphosphinic acid with substituted 2-aminopyridine: crystal structure, spectroscopic and DFT studies. |
| Authors of publication | Yuan, Haokun; Zhang, Ran; Hu, Kai; Fang, Ruiqin |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 5 |
| Pages of publication | 193 - 203 |
| a | 6.267 ± 0.004 Å |
| b | 9.551 ± 0.006 Å |
| c | 14.615 ± 0.01 Å |
| α | 88.185 ± 0.011° |
| β | 84.742 ± 0.01° |
| γ | 75.841 ± 0.01° |
| Cell volume | 844.6 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284369 (current) | 2023-06-06 | cif/ Updating files of 2312094, 2312095, 2312096 Original log message: Adding full bibliography for 2312094--2312096.cif. |
2312095.cif 2312095.hkl |
| 282818 | 2023-04-25 | cif/ hkl/ Adding structures of 2312094, 2312095, 2312096 via cif-deposit CGI script. |
2312095.cif 2312095.hkl |
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.