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Information card for entry 2101921
Preview
| Coordinates | 2101921.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 5-ethynyl-5H-dibenzo[a,d]cyclohepten-5-ol |
|---|---|
| Formula | C17 H12 O |
| Calculated formula | C17 H12 O |
| SMILES | OC1(c2ccccc2C=Cc2ccccc12)C#C |
| Title of publication | Neutron Diffraction Study of Aromatic Hydrogen Bonds: 5-Ethynyl-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-ol at 20K |
| Authors of publication | Steiner, T.; Mason, S. A.; Tamm, M. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 5 |
| Pages of publication | 843 - 848 |
| a | 11.8097 ± 0.0009 Å |
| b | 8.2776 ± 0.0007 Å |
| c | 12.003 ± 0.001 Å |
| α | 90° |
| β | 94.951 ± 0.004° |
| γ | 90° |
| Cell volume | 1168.99 ± 0.17 Å3 |
| Cell temperature | 20 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0703 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for all reflections | 0.1207 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Goodness-of-fit parameter for all reflections | 1.065 |
| Goodness-of-fit parameter for significantly intense reflections | 1.113 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 1.3135 Å |
| Diffraction radiation type | thermalneutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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