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Information card for entry 1546711
Preview
| Coordinates | 1546711.cif |
|---|---|
| Structure factors | 1546711.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-(Pyridin-2-yl)pyridinium trifluoromethanesulfonate |
|---|---|
| Formula | C11 H9 F3 N2 O3 S |
| Calculated formula | C11 H9 F3 N2 O3 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.[nH+]1ccccc1c1ncccc1 |
| Title of publication | 2-(Pyridin-2-yl)pyridinium trifluoromethanesulfonate |
| Authors of publication | Abe, Ryosuke; Takase, Tsugiko; Oyama, Dai |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170689 |
| a | 7.37174 ± 0.00013 Å |
| b | 12.5726 ± 0.0003 Å |
| c | 26.4454 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2451.01 ± 0.09 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199307 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 1546711 via cif-deposit CGI script. |
1546711.cif 1546711.hkl |
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