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Information card for entry 2100606
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| Coordinates | 2100606.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | naphthalene |
|---|---|
| Formula | C10 H8 |
| Calculated formula | C10 H8 |
| SMILES | c1ccc2c(c1)cccc2 |
| Title of publication | Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene |
| Authors of publication | F. P. A. Fabbiani; D. R. Allan; S. Parsons; C. R. Pulham |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 5 |
| Pages of publication | 826 - 842 |
| a | 7.6778 ± 0.0017 Å |
| b | 5.721 ± 0.001 Å |
| c | 8.395 ± 0.003 Å |
| α | 90° |
| β | 124.55 ± 0.02° |
| γ | 90° |
| Cell volume | 303.71 ± 0.16 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1573 |
| Residual factor for significantly intense reflections | 0.1204 |
| Weighted residual factors for significantly intense reflections | 0.2932 |
| Weighted residual factors for all reflections included in the refinement | 0.3256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.