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Information card for entry 2311096
Preview
| Coordinates | 2311096.cif |
|---|---|
| Structure factors | 2311096.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C16 H18 O5 |
|---|---|
| Calculated formula | C16 H18 O5 |
| SMILES | C1(=O)Cc2cc(O)cc(O)c2C(=O)/C=C/CCC[C@@H](C)O1 |
| Title of publication | Reducing dynamical electron scattering reveals hydrogen atoms |
| Authors of publication | Clabbers, Max T. B.; Gruene, Tim; van Genderen, Eric; Abrahams, Jan Pieter |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 82 - 93 |
| a | 8.015 ± 0.0016 Å |
| b | 10.015 ± 0.002 Å |
| c | 17.703 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1421 ± 0.5 Å3 |
| Cell temperature | 77 K |
| Ambient diffraction temperature | 77 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 | 0.1681 |
| Residual factor for significantly intense reflections | 0.1495 |
| Weighted residual factors for significantly intense reflections | 0.3531 |
| Weighted residual factors for all reflections included in the refinement | 0.369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.02508 Å |
| Diffraction radiation type | Electrondiffraction |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311096.cif 2311096.hkl |
| 213453 | 2019-02-03 | cif/ Updating files of 2311096, 2311097 Original log message: Adding full bibliography for 2311096--2311097.cif. |
2311096.cif 2311096.hkl |
| 212433 | 2018-12-07 | cif/ hkl/ Adding structures of 2311096, 2311097 via cif-deposit CGI script. |
2311096.cif 2311096.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.