Information card for entry 4038372
| Formula |
C7 H4 Cl2 N P S |
| Calculated formula |
C7 H4 Cl2 N P S |
| 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 |
6.71538 ± 0.00017 Å |
| b |
6.98592 ± 0.00018 Å |
| c |
10.6276 ± 0.0002 Å |
| α |
91.2912 ± 0.0019° |
| β |
107.15 ± 0.002° |
| γ |
108.239 ± 0.002° |
| Cell volume |
448.83 ± 0.02 Å3 |
| Cell temperature |
100.01 ± 0.1 K |
| Ambient diffraction temperature |
100.01 ± 0.1 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 |
0.0229 |
| Residual factor for significantly intense reflections |
0.0223 |
| Weighted residual factors for significantly intense reflections |
0.0608 |
| Weighted residual factors for all reflections included in the refinement |
0.0612 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.074 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4038372.html
