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Information card for entry 2311097
Preview
| Coordinates | 2311097.cif |
|---|---|
| Structure factors | 2311097.hkl |
| Original paper (by DOI) | HTML |
| Formula | C18 H16 N2 O6 S2 |
|---|---|
| Calculated formula | C18 H16 N2 O6 S2 |
| SMILES | S1[C@@]23N(C(=O)[C@@]4(S1)N(C2=O)[C@H]1[C@H](C4)C(=O)C=C[C@@H]1O)[C@H]1[C@H](C3)C(=O)C=C[C@@H]1O |
| 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 | 10.996 ± 0.002 Å |
| b | 12.452 ± 0.002 Å |
| c | 13.218 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1809.8 ± 0.6 Å3 |
| Cell temperature | 77 K |
| Ambient diffraction temperature | 77 K |
| Number of distinct elements | 5 |
| 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 | 0.1721 |
| Residual factor for significantly intense reflections | 0.1543 |
| Weighted residual factors for significantly intense reflections | 0.376 |
| Weighted residual factors for all reflections included in the refinement | 0.3896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.02508 Å |
| Diffraction radiation type | Electrondiffraction |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218928 (current) | 2019-09-30 | cif/2 Fixing Z values and formulae |
2311097.cif 2311097.hkl |
| 213453 | 2019-02-03 | cif/ Updating files of 2311096, 2311097 Original log message: Adding full bibliography for 2311096--2311097.cif. |
2311097.cif 2311097.hkl |
| 212433 | 2018-12-07 | cif/ hkl/ Adding structures of 2311096, 2311097 via cif-deposit CGI script. |
2311097.cif 2311097.hkl |
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Users of the data should acknowledge the original authors of the
structural data.