Information card for entry 7126716
| Formula |
C24 H20 N2 O4 |
| Calculated formula |
C24 H20 N2 O4 |
| SMILES |
O(c1cc(OC)cc(c1)c1c(c(cc(c2cc(OC)cc(OC)c2)c1)C#N)C#N)C |
| Title of publication |
Iridium-catalysed 3,5-bis-borylation of phthalonitrile enables access to a family of C<sub>4h</sub> octaarylphthalocyanines. |
| Authors of publication |
Mulholland, Katie D.; Yoon, Sangbin; Rennie, Christopher C.; Sitch, Eleanor K.; McKay, Alasdair I.; Edkins, Katharina; Edkins, Robert M. |
| Journal of publication |
Chemical communications (Cambridge, England) |
| Year of publication |
2020 |
| Journal volume |
56 |
| Journal issue |
60 |
| Pages of publication |
8452 - 8455 |
| a |
7.6587 ± 0.0006 Å |
| b |
11.0602 ± 0.0008 Å |
| c |
12.3929 ± 0.0008 Å |
| α |
87.763 ± 0.005° |
| β |
74.272 ± 0.006° |
| γ |
87.728 ± 0.006° |
| Cell volume |
1009.23 ± 0.13 Å3 |
| Cell temperature |
120 K |
| Ambient diffraction temperature |
120 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0909 |
| Residual factor for significantly intense reflections |
0.0523 |
| Weighted residual factors for significantly intense reflections |
0.1004 |
| Weighted residual factors for all reflections included in the refinement |
0.1194 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.0487 |
| 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/7126716.html
