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Information card for entry 7206945
Preview
| Coordinates | 7206945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H14 O3 |
|---|---|
| Calculated formula | C10 H14 O3 |
| SMILES | C([C@@H](COc1cc(ccc1)C)O)O |
| Title of publication | Crystal structure and phase behavior of the tolyl glycerol ethers. From the conglomerate former to the chirality-driven nanogelator |
| Authors of publication | Bredikhin, Alexander A.; Zakharychev, Dmitry V.; Bredikhina, Zemfira A.; Gubaidullin, Aidar T.; Fayzullin, Robert R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 211 |
| a | 12.513 ± 0.001 Å |
| b | 4.9317 ± 0.0005 Å |
| c | 16.282 ± 0.001 Å |
| α | 90° |
| β | 97.159 ± 0.006° |
| γ | 90° |
| Cell volume | 996.94 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1314 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206945.cif |
| 180400 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/69. |
7206945.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206945.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206945.cif |
| 32445 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206942, 7206943, 7206944, 7206945, 7206946 via cif-deposit CGI script. |
7206945.cif |
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Users of the data should acknowledge the original authors of the
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