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Information card for entry 1550277
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| Coordinates | 1550277.cif |
|---|---|
| Structure factors | 1550277.hkl |
| Original IUCr paper | HTML |
| Common name | C17 H16 O2 |
|---|---|
| Chemical name | 5,5-Diphenylpent-2-yne-1,5-diol |
| Formula | C17 H16 O2 |
| Calculated formula | C17 H16 O2 |
| SMILES | OC(c1ccccc1)(c1ccccc1)CC#CCO |
| Title of publication | Homopropargyl alcohol 5,5-diphenylpent-2-yne-1,5-diol |
| 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 | x181618 |
| a | 7.9772 ± 0.0003 Å |
| b | 22.8528 ± 0.0008 Å |
| c | 7.3075 ± 0.0003 Å |
| α | 90° |
| β | 92.791 ± 0.001° |
| γ | 90° |
| Cell volume | 1330.59 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212150 (current) | 2018-11-23 | cif/ hkl/ Adding structures of 1550277 via cif-deposit CGI script. |
1550277.cif 1550277.hkl |
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Users of the data should acknowledge the original authors of the
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