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Information card for entry 7054725
Preview
| Coordinates | 7054725.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | phthalonitrile |
|---|---|
| Formula | C20 H28 N2 O S2 |
| Calculated formula | C20 H28 N2 O S2 |
| SMILES | C(#N)c1c(C#N)cc(c(c1)SCCCCCCO)SCCCCCC |
| Title of publication | The synthesis of an octasubstituted monohydroxylated phthalocyanine designed to investigate the effect of the presence of active moieties |
| Authors of publication | Tarakci, Deniz Kutlu; Berber, Savaş; Zorlu, Yunus; Atilla, Devrim; Ahsen, Vefa; Dumoulin, Fabienne |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 5 |
| Pages of publication | 3929 |
| a | 8.9476 ± 0.0008 Å |
| b | 10.2758 ± 0.0009 Å |
| c | 12.1482 ± 0.0011 Å |
| α | 98.043 ± 0.004° |
| β | 95.114 ± 0.004° |
| γ | 110.648 ± 0.004° |
| Cell volume | 1023.3 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0557 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1429 |
| Weighted residual factors for all reflections included in the refinement | 0.1467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180101 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47. |
7054725.cif |
| 138810 | 2015-06-07 | cif/ Updating files of 7054725 Original log message: Adding full bibliography for 7054725.cif. |
7054725.cif |
| 133598 | 2015-03-07 | cif/ Adding structures of 7054725 via cif-deposit CGI script. |
7054725.cif |
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Users of the data should acknowledge the original authors of the
structural data.