Information card for entry 1548566
| Chemical name |
Bis-3,4,5-trifluorophenylborinic acid benzylamine complex |
| Formula |
C19 H14 B F6 N O |
| Calculated formula |
C19 H14 B F6 N O |
| SMILES |
Fc1cc(cc(F)c1F)[B](O)([NH2]Cc1ccccc1)c1cc(F)c(F)c(F)c1 |
| 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 |
9.0343 ± 0.0001 Å |
| b |
10.2063 ± 0.0002 Å |
| c |
11.0348 ± 0.0002 Å |
| α |
66.3381 ± 0.0018° |
| β |
70.1856 ± 0.0017° |
| γ |
78.1262 ± 0.0019° |
| Cell volume |
873.89 ± 0.03 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 |
0.0553 |
| Residual factor for significantly intense reflections |
0.0426 |
| Weighted residual factors for significantly intense reflections |
0.1 |
| Weighted residual factors for all reflections included in the refinement |
0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.042 |
| 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/1548566.html
