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Information card for entry 2241735
Preview
| Coordinates | 2241735.cif |
|---|---|
| Structure factors | 2241735.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-methylphenoxy)(phthalocyanine)silicon |
|---|---|
| Formula | C46 H30 N8 O2 Si |
| Calculated formula | C46 H30 N8 O2 Si |
| SMILES | [Si]123(Oc4cc(ccc4)C)(Oc4cc(ccc4)C)[n]4c5N=c6n1c(=Nc1[n]2c(=Nc2n3c(N=c4c3ccccc53)c3c2cccc3)c2c1cccc2)c1c6cccc1 |
| 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 | 10.2566 ± 0.0004 Å |
| b | 16.5665 ± 0.0008 Å |
| c | 11.512 ± 0.0005 Å |
| α | 90° |
| β | 115.86 ± 0.003° |
| γ | 90° |
| Cell volume | 1760.2 ± 0.14 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2241735.cif 2241735.hkl |
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Users of the data should acknowledge the original authors of the
structural data.