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Information card for entry 2241736
Preview
| Coordinates | 2241736.cif |
|---|---|
| Structure factors | 2241736.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis(2-<i>sec</i>-butylphenoxy)(phthalocyanine)silicon |
|---|---|
| Formula | C44 H24 I2 N8 O2 Si |
| Calculated formula | C44 H24 I2 N8 O2 Si |
| SMILES | c12=Nc3[n]4c(=Nc5n6c(N=c7c8ccccc8c8[n]7[Si]46(n1c(=N8)c1ccccc21)(Oc1cc(I)ccc1)Oc1cc(I)ccc1)c1c5cccc1)c1c3cccc1 |
| Title of publication | Crystal structures of bis(phenoxy)silicon phthalocyanines: increasing π‒π interactions, solubility and disorder and no halogen bonding observed |
| Authors of publication | Lessard, Beno\?ît H.; Lough, Alan J.; Bender, Timothy P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 988 - 994 |
| a | 12.6431 ± 0.0006 Å |
| b | 19.587 ± 0.001 Å |
| c | 7.5403 ± 0.0004 Å |
| α | 90° |
| β | 103.222 ± 0.001° |
| γ | 90° |
| Cell volume | 1817.78 ± 0.16 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183847 (current) | 2016-06-23 | cif/ hkl/ Adding structures of 2241735, 2241736, 2241737 via cif-deposit CGI script. |
2241736.cif 2241736.hkl |
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Users of the data should acknowledge the original authors of the
structural data.