Information card for entry 7223354
| Formula |
C29 H29 F3 I3 N3 O2 |
| Calculated formula |
C29 H29 F3 I3 N3 O2 |
| SMILES |
c1(c(c(c(c(c1F)I)F)I)F)I.c1cc(ccn1)c1nnc(c2ccc(cc2)OCCCCCCCCCC)o1 |
| Title of publication |
Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives |
| Authors of publication |
Hidalgo, Paulina I.; Leal, Sergio; Jiménez, Claudio A.; Vöhringer-Martinez, Esteban; Herrera, Bárbara; Pasán, Jorge; Ruiz-Pérez, Catalina; Bruce, Duncan W. |
| Journal of publication |
CrystEngComm |
| Year of publication |
2016 |
| Journal volume |
18 |
| Journal issue |
1 |
| Pages of publication |
42 |
| a |
10.4878 ± 0.001 Å |
| b |
12.3896 ± 0.0011 Å |
| c |
12.7932 ± 0.0012 Å |
| α |
78.982 ± 0.008° |
| β |
82.201 ± 0.008° |
| γ |
81.597 ± 0.008° |
| Cell volume |
1604.2 ± 0.3 Å3 |
| Cell temperature |
293 ± 2 K |
| Ambient diffraction temperature |
293 ± 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 |
0.1489 |
| Residual factor for significantly intense reflections |
0.141 |
| Weighted residual factors for significantly intense reflections |
0.3318 |
| Weighted residual factors for all reflections included in the refinement |
0.3535 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.277 |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7223354.html
