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Information card for entry 4127208
Preview
| Coordinates | 4127208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H11 Cl F3 N O3 S |
|---|---|
| Calculated formula | C16 H12.5714 Cl1.14286 F3.42857 N1.14286 O3.42857 S1.14286 |
| SMILES | Cl/C=C\[n+]1ccc(c2ccccc2)cc1.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | N-Alkynylpyridinium Salts: Highly Electrophilic Alkyne-Pyridine Conjugates as Precursors of Cationic Nitrogen-Embedded Polycyclic Aromatic Hydrocarbons. |
| Authors of publication | Toriumi, Naoyuki; Asano, Norihito; Miyamoto, Kazunori; Muranaka, Atsuya; Uchiyama, Masanobu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| a | 9.498 ± 0.0004 Å |
| b | 10.251 ± 0.0004 Å |
| c | 31.4125 ± 0.0012 Å |
| α | 97.819 ± 0.003° |
| β | 90.664 ± 0.003° |
| γ | 90.093 ± 0.003° |
| Cell volume | 3029.8 ± 0.2 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.3057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.499 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206863 (current) | 2018-03-10 | cif/ Adding structures of 4127208 via cif-deposit CGI script. |
4127208.cif |
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