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Information card for entry 7234011
Preview
| Coordinates | 7234011.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 F2 N4 |
|---|---|
| Calculated formula | C12 H12 F2 N4 |
| SMILES | Fc1c(N(C)C)c(N(C)C)c(F)c(c1C#N)C#N |
| Title of publication | Synthesis and photophysical characterization of dimethylamine-derived Zn(ii)phthalocyanines: exploring their potential as selective chemosensors for trinitrophenol |
| Authors of publication | N. Venkatramaiah; Deisy M. G. C. Rocha; P. Srikanth; Filipe A. Almeida Paz; Joao P. C. Tome |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2015 |
| Journal volume | 3 |
| Pages of publication | 1056 - 1067 |
| a | 6.7161 ± 0.0018 Å |
| b | 16.551 ± 0.005 Å |
| c | 11.136 ± 0.003 Å |
| α | 90° |
| β | 92.593 ± 0.01° |
| γ | 90° |
| Cell volume | 1236.6 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1423 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.1771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234011.cif |
| 218593 | 2019-09-20 | cif/ Adding structures of 7234011 via cif-deposit CGI script. |
7234011.cif |
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Users of the data should acknowledge the original authors of the
structural data.