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Information card for entry 2005148
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| Coordinates | 2005148.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 8OCB |
|---|---|
| Chemical name | 4'-octyloxy-4-cyanobiphenyl |
| Formula | C21 H25 N O |
| Calculated formula | C21 H25 N O |
| SMILES | O(c1ccc(c2ccc(C#N)cc2)cc1)CCCCCCCC |
| Title of publication | Two Crystal Forms of 4'-octyloxy-4-cyanobiphenyl (8OCB) |
| Authors of publication | Hori, K.; Kurosaki, M.; Wu, H.; Itoh, K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 1751 - 1754 |
| a | 8.551 ± 0.003 Å |
| b | 36.14 ± 0.01 Å |
| c | 5.857 ± 0.002 Å |
| α | 90° |
| β | 95.09 ± 0.03° |
| γ | 90° |
| Cell volume | 1802.9 ± 1 Å3 |
| Cell temperature | 243 ± 2 K |
| Ambient diffraction temperature | 243 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1004 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections | 0.2524 |
| Weighted residual factors for significantly intense reflections | 0.2313 |
| Goodness-of-fit parameter for all reflections | 0.682 |
| Goodness-of-fit parameter for significantly intense reflections | 0.735 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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