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Information card for entry 2241123
Preview
| Coordinates | 2241123.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3-Ethynylbenzoic acid |
|---|---|
| Formula | C9 H6 O2 |
| Calculated formula | C9 H6 O2 |
| SMILES | OC(=O)c1cc(ccc1)C#C |
| Title of publication | Crystal structure of 3-ethynylbenzoic acid |
| Authors of publication | Venturini, Chiara; Ratel-Ramond, Nicolas; Gourdon, Andre |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o750 - o751 |
| a | 3.863 ± 0.0007 Å |
| b | 8.3 ± 0.0009 Å |
| c | 11.749 ± 0.0001 Å |
| α | 101.44° |
| β | 93.8° |
| γ | 99.83° |
| Cell volume | 361.84 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 158374 (current) | 2015-09-26 | cif/ hkl/ Adding structures of 2241123 via cif-deposit CGI script. |
2241123.cif |
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