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Information card for entry 1543168
Preview
| Coordinates | 1543168.cif |
|---|---|
| Structure factors | 1543168.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Trimethyl 3,3',3''-(benzene-1,3,5-triyl)tripropynoate |
|---|---|
| Formula | C18 H12 O6 |
| Calculated formula | C18 H12 O6 |
| SMILES | O(C)C(=O)C#Cc1cc(C#CC(=O)OC)cc(C#CC(=O)OC)c1 |
| Title of publication | Trimethyl 3,3',3''-(benzene-1,3,5-triyl)tripropynoate |
| Authors of publication | Katzsch, Felix; Gruber, Tobias; Weber, Edwin |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160629 |
| a | 8.5765 ± 0.0002 Å |
| b | 9.8469 ± 0.0002 Å |
| c | 10.2677 ± 0.0002 Å |
| α | 78.903 ± 0.001° |
| β | 79.552 ± 0.001° |
| γ | 68.655 ± 0.001° |
| Cell volume | 786.65 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.032 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0809 |
| Weighted residual factors for all reflections included in the refinement | 0.0823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543168.cif 1543168.hkl |
| 182308 | 2016-04-28 | cif/ hkl/ Adding structures of 1543168 via cif-deposit CGI script. |
1543168.cif 1543168.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.