Information card for entry 1548574
| Chemical name |
3,4,5-Trifluorophenylboroxine – benzylamine complex |
| Formula |
C25 H15 B3 F9 N O3 |
| Calculated formula |
C25 H15 B3 F9 N O3 |
| SMILES |
Fc1cc(cc(F)c1F)[B]1(OB(OB(O1)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1)[NH2]Cc1ccccc1 |
| Title of publication |
Mechanistic insights into boron-catalysed direct amidation reactions. |
| Authors of publication |
Arkhipenko, Sergey; Sabatini, Marco T.; Batsanov, Andrei S.; Karaluka, Valerija; Sheppard, Tom D.; Rzepa, Henry S.; Whiting, Andrew |
| Journal of publication |
Chemical science |
| Year of publication |
2018 |
| Journal volume |
9 |
| Journal issue |
4 |
| Pages of publication |
1058 - 1072 |
| a |
10.372 ± 0.0005 Å |
| b |
11.1795 ± 0.0005 Å |
| c |
12.3123 ± 0.0006 Å |
| α |
106.545 ± 0.0014° |
| β |
111.492 ± 0.0014° |
| γ |
96.8493 ± 0.0015° |
| Cell volume |
1232.74 ± 0.1 Å3 |
| Cell temperature |
120 K |
| Ambient diffraction temperature |
120 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 |
0.0432 |
| Residual factor for significantly intense reflections |
0.0358 |
| Weighted residual factors for significantly intense reflections |
0.0954 |
| Weighted residual factors for all reflections included in the refinement |
0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.034 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/1548574.html
