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Information card for entry 1550273
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| Coordinates | 1550273.cif |
|---|---|
| Structure factors | 1550273.hkl |
| Original IUCr paper | HTML |
| Common name | C16 H14 O |
|---|---|
| Chemical name | 1,1-Diphenylbut-3-yn-1-ol |
| Formula | C16 H14 O |
| Calculated formula | C16 H14 O |
| SMILES | OC(c1ccccc1)(c1ccccc1)CC#C |
| Title of publication | Homopropargyl alcohol 1,1-diphenylbut-3-yn-1-ol |
| Authors of publication | Umaña, Christian A.; Pineda, Leslie W.; Cabezas, Jorge A. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 11 |
| Pages of publication | x181619 |
| a | 7.485 ± 0.005 Å |
| b | 9.173 ± 0.007 Å |
| c | 16.995 ± 0.013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1166.9 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0274 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212146 (current) | 2018-11-23 | cif/ hkl/ Adding structures of 1550273 via cif-deposit CGI script. |
1550273.cif 1550273.hkl |
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Users of the data should acknowledge the original authors of the
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