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Information card for entry 7220981
Preview
| Coordinates | 7220981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H10 Br N3 |
|---|---|
| Calculated formula | C14 H10 Br N3 |
| SMILES | Brc1ccc(/C=N/Nc2ccc(C#N)cc2)cc1 |
| Title of publication | Colorimetric and fluorimetric response of Schiff base molecules towards fluoride anion, solution test kit fabrication, logical interpretations and DFT-D3 study. |
| Authors of publication | Ghosh, Pritam; Roy, Biswajit Gopal; Jana, Saibal; Mukhopadhyay, Subhra Kanti; Banerjee, Priyabrata |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 31 |
| Pages of publication | 20288 - 20295 |
| a | 7.7832 ± 0.001 Å |
| b | 9.8765 ± 0.0013 Å |
| c | 16.564 ± 0.002 Å |
| α | 90° |
| β | 91.056 ± 0.003° |
| γ | 90° |
| Cell volume | 1273.1 ± 0.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 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. |
7220981.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220981.cif |
| 153285 | 2015-08-08 | cif/ Updating files of 7220981 Original log message: Adding full bibliography for 7220981.cif. |
7220981.cif |
| 139941 | 2015-07-03 | cif/ Adding structures of 7220981 via cif-deposit CGI script. |
7220981.cif |
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Users of the data should acknowledge the original authors of the
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