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Information card for entry 8101076
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| Coordinates | 8101076.cif |
|---|
| Formula | C12 H8 Br N |
|---|---|
| Calculated formula | C12 H8 Br N |
| SMILES | Brc1cc(cc2c1cccc2)CC#N |
| Title of publication | Crystal structure of (4-bromonaphthalen-2-yl) acetonitrile, C~12~H~8~BrN |
| Authors of publication | Duthie, A.; Scammells, P. J.; Katsifis, A.; Tiekink, E. R. T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2001 |
| Journal volume | 216 |
| Journal issue | 4 |
| Pages of publication | 531 - 532 |
| a | 7.555 ± 0.006 Å |
| b | 7.727 ± 0.003 Å |
| c | 16.643 ± 0.002 Å |
| α | 90° |
| β | 98.95 ± 0.02° |
| γ | 90° |
| Cell volume | 959.7 ± 0.6 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.