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Information card for entry 7036067
Preview
| Coordinates | 7036067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H32 B2 F2 N2 |
|---|---|
| Calculated formula | C35 H32 B2 F2 N2 |
| SMILES | F[B]1(F)[n]2cccc2=C(c2n1ccc2)C#Cc1ccc(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1 |
| Title of publication | Colorimetric and fluorimetric detection of fluoride and cyanide ions using tri and tetra coordinated boron containing chromophores. |
| Authors of publication | Misra, Rajneesh; Jadhav, Thaksen; Dhokale, Bhausaheb; Mobin, Shaikh M. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 36 |
| Pages of publication | 16052 - 16060 |
| a | 13.829 ± 0.0004 Å |
| b | 16.4725 ± 0.0003 Å |
| c | 14.2509 ± 0.0003 Å |
| α | 90° |
| β | 114.352 ± 0.003° |
| γ | 90° |
| Cell volume | 2957.5 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0831 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.2028 |
| Weighted residual factors for all reflections included in the refinement | 0.2224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
7036067.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. |
7036067.cif |
| 161496 | 2015-10-09 | cif/ Updating files of 7036066, 7036067 Original log message: Adding full bibliography for 7036066--7036067.cif. |
7036067.cif |
| 152770 | 2015-08-05 | cif/ Adding structures of 7036066, 7036067 via cif-deposit CGI script. |
7036067.cif |
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Users of the data should acknowledge the original authors of the
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