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Information card for entry 7032821
Preview
| Coordinates | 7032821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | phthalonitrile |
|---|---|
| Formula | C18 H17 N3 O2 S |
| Calculated formula | C18 H17 N3 O2 S |
| SMILES | C(#N)c1c(C#N)ccc(c1)NS(=O)(=O)c1ccc(cc1)C(C)(C)C |
| Title of publication | Sulfonamide-substituted iron phthalocyanine: design, solubility range, stability and oxidation of olefins. |
| Authors of publication | Işci, Umit; Caner, Celal; Zorlu, Yunus; Gürek, Ayşe Gül; Dumoulin, Fabienne; Ahsen, Vefa |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 48 |
| Pages of publication | 17916 - 17919 |
| a | 8.5105 ± 0.0006 Å |
| b | 8.8219 ± 0.0006 Å |
| c | 21.8277 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1638.8 ± 0.19 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0319 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.0742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7032821.cif |
| 180034 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/28. |
7032821.cif |
| 128373 | 2014-12-06 | cif/ Updating files of 7032821 Original log message: Adding full bibliography for 7032821.cif. |
7032821.cif |
| 125527 | 2014-10-18 | cif/ Adding structures of 7032821 via cif-deposit CGI script. |
7032821.cif |
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