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Information card for entry 1548785
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| Coordinates | 1548785.cif |
|---|---|
| Structure factors | 1548785.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-3-[4-(Benzo[<i>d</i>]oxazol-2-yl)styryl]-1-methylpyridin-1-ium hexafluoridophosphate |
|---|---|
| Formula | C21 H17 F6 N2 O P |
| Calculated formula | C21 H17 F6 N2 O P |
| SMILES | [P](F)(F)(F)(F)(F)[F-].o1c(c2ccc(/C=C/c3c[n+](ccc3)C)cc2)nc2c1cccc2 |
| Title of publication | (<i>E</i>)-3-[4-(Benzo[<i>d</i>]oxazol-2-yl)styryl]-1-methylpyridin-1-ium hexafluoridophosphate |
| Authors of publication | Xu, Hong-Kang; Kong, Lin; Li, Fei |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | x171735 |
| a | 6.717 ± 0.002 Å |
| b | 8.155 ± 0.003 Å |
| c | 19.936 ± 0.006 Å |
| α | 85.032 ± 0.003° |
| β | 85.188 ± 0.003° |
| γ | 65.893 ± 0.003° |
| Cell volume | 991.6 ± 0.6 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 | 0.0856 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.2401 |
| Weighted residual factors for all reflections included in the refinement | 0.2463 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205730 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 1548785 via cif-deposit CGI script. |
1548785.cif 1548785.hkl |
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Users of the data should acknowledge the original authors of the
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