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Information card for entry 7220974
Preview
| Coordinates | 7220974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H8 Cl4 N2 O2 |
|---|---|
| Calculated formula | C20 H8 Cl4 N2 O2 |
| SMILES | Clc1c(Oc2cc(c(cc2Oc2c(Cl)cccc2Cl)C#N)C#N)c(Cl)ccc1 |
| Title of publication | Photophysical and theoretical studies of peripherally halogenated octaphenoxyphthalocyanines |
| Authors of publication | Makhseed, Saad; Ghazal, Basma; Abdelmoniem, Amr Mohamed; Novakova, Veronika; Zimcik, Petr |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 11.6044 ± 0.0004 Å |
| b | 12.7753 ± 0.0005 Å |
| c | 13.3673 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1981.7 ± 0.18 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for all reflections included in the refinement | 0.0723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220974.cif |
| 139907 | 2015-07-02 | cif/ Adding structures of 7220973, 7220974, 7220975 via cif-deposit CGI script. |
7220974.cif |
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Users of the data should acknowledge the original authors of the
structural data.