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Information card for entry 4038377
Preview
| Coordinates | 4038377.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H21.13 F9 N6 O9 P S3 |
|---|---|
| Calculated formula | C26.999 H21.13 F9 N5.9995 O9 P S3 |
| Title of publication | Toward N,P-Doped π-Extended PAHs: A One-Pot Synthesis to Diannulated 1,4,2-Diazaphospholium Triflate Salts. |
| Authors of publication | Schoemaker, Robin; Schwedtmann, Kai; Hennersdorf, Felix; Bauzá, Antonio; Frontera, Antonio; Weigand, Jan J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 30.88 ± 0.0003 Å |
| b | 7.96591 ± 0.00007 Å |
| c | 29.4064 ± 0.0003 Å |
| α | 90° |
| β | 110.09 ± 0.001° |
| γ | 90° |
| Cell volume | 6793.45 ± 0.12 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.0697 |
| Weighted residual factors for significantly intense reflections | 0.1846 |
| Weighted residual factors for all reflections included in the refinement | 0.1857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252121 (current) | 2020-05-17 | cif/ Adding structures of 4038377 via cif-deposit CGI script. |
4038377.cif |
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