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Information card for entry 1506399
Preview
| Coordinates | 1506399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 152002 |
|---|---|
| Chemical name | Benzonitrile-BF3 |
| Formula | C7 H5 B F3 N |
| Calculated formula | C7 H5 B F3 N |
| SMILES | [B](F)(F)(F)[N]#Cc1ccccc1 |
| Title of publication | Condensed-phase effects on the structural properties of C6H5CN-BF3 and (CH3)3CCN-BF3: IR spectra, crystallography, and computations. |
| Authors of publication | Phillips, J. A.; Giesen, D. J.; Wells, N. P.; Halfen, J. A.; Knutson, C. C.; Wrass, J. P. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2005 |
| Journal volume | 109 |
| Journal issue | 36 |
| Pages of publication | 8199 - 8208 |
| a | 17.404 ± 0.002 Å |
| b | 8.678 ± 0.002 Å |
| c | 4.856 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 733.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506399.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506399.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506399.cif |
| 50284 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506399 via cif-deposit CGI script. |
1506399.cif |
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Users of the data should acknowledge the original authors of the
structural data.