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Information card for entry 2312094
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| Coordinates | 2312094.cif |
|---|---|
| Structure factors | 2312094.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-5-chloropyridinium diphenylphosphinate |
|---|---|
| Formula | C17 H16 Cl N2 O2 P |
| Calculated formula | C17 H16 Cl N2 O2 P |
| SMILES | c1c(cccc1)P(=O)(c1ccccc1)[O-].c1([nH+]cc(cc1)Cl)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 | 6.927 ± 0.005 Å |
| b | 8.613 ± 0.007 Å |
| c | 14.335 ± 0.011 Å |
| α | 83.295 ± 0.013° |
| β | 81.574 ± 0.013° |
| γ | 80.251 ± 0.013° |
| Cell volume | 830.1 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
2312094.cif 2312094.hkl |
| 282818 | 2023-04-25 | cif/ hkl/ Adding structures of 2312094, 2312095, 2312096 via cif-deposit CGI script. |
2312094.cif 2312094.hkl |
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Users of the data should acknowledge the original authors of the
structural data.