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Information card for entry 4341564
Preview
| Coordinates | 4341564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 B F2 N5 |
|---|---|
| Calculated formula | C22 H18 B F2 N5 |
| SMILES | F[B]1(F)[N](=NC(=NN1c1ccc(C)cc1)c1ccc(cc1)C#N)c1ccc(C)cc1 |
| Title of publication | Substituent-dependent optical and electrochemical properties of triarylformazanate boron difluoride complexes. |
| Authors of publication | Barbon, Stephanie M.; Price, Jacquelyn T.; Reinkeluers, Pauline A.; Gilroy, Joe B. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 19 |
| Pages of publication | 10585 - 10593 |
| a | 16.818 ± 0.007 Å |
| b | 16.188 ± 0.005 Å |
| c | 7.257 ± 0.003 Å |
| α | 90° |
| β | 99.22 ± 0.018° |
| γ | 90° |
| Cell volume | 1950.2 ± 1.3 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 5 |
| 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 | 0.0826 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1676 |
| Weighted residual factors for all reflections included in the refinement | 0.1835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341564.cif |
| 179518 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/15. |
4341564.cif |
| 126718 | 2014-11-10 | cif/ Adding structures of 4341564 via cif-deposit CGI script. |
4341564.cif |
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Users of the data should acknowledge the original authors of the
structural data.