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Information card for entry 1501565
Preview
| Coordinates | 1501565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 |
|---|---|
| Calculated formula | C16 H14 |
| SMILES | c1ccc2c3c1CCc1c3c(ccc1)CC2 |
| Title of publication | Ensuring Homology between 2D and 3D Molecular Crystals |
| Authors of publication | Hung Dang; Thierry Maris; Ji-Hyun Yi; Federico Rosei; Antonio Nancy; James D. Wuest |
| Journal of publication | Langmuir |
| Year of publication | 2007 |
| Journal volume | 23 |
| Pages of publication | 11980 - 11985 |
| a | 8.0049 ± 0.0004 Å |
| b | 8.5815 ± 0.0004 Å |
| c | 32.3805 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2224.35 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0461 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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.