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Information card for entry 3500021
Preview
| Coordinates | 3500021.cif |
|---|---|
| Structure factors | 3500021.hkl |
| Formula | C11 H7 N |
|---|---|
| Calculated formula | C11 H7 N |
| SMILES | N#Cc1c2ccccc2ccc1 |
| Title of publication | 1-naphtonitrile |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2014 |
| a | 3.9122 ± 0.0002 Å |
| b | 13.604 ± 0.0007 Å |
| c | 7.4016 ± 0.0004 Å |
| α | 90° |
| β | 100.411 ± 0.002° |
| γ | 90° |
| Cell volume | 387.44 ± 0.04 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.