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Information card for entry 2108404
Preview
| Coordinates | 2108404.cif |
|---|---|
| Structure factors | 2108404.hkl |
| Original paper (by DOI) | HTML |
| Formula | C26 H19 P S |
|---|---|
| Calculated formula | C26 H19 P S |
| Title of publication | Comparison of different strategies for modelling hydrogen atoms in charge density analyses |
| Authors of publication | Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 10.223 ± 0.002 Å |
| b | 12.326 ± 0.002 Å |
| c | 17.357 ± 0.003 Å |
| α | 101.55 ± 0.02° |
| β | 91.23 ± 0.02° |
| γ | 112.05 ± 0.02° |
| Cell volume | 1974.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0178 |
| Residual factor for significantly intense reflections | 0.0178 |
| Weighted residual factors for all reflections | 0.0155 |
| Weighted residual factors for significantly intense reflections | 0.0155 |
| RFsqd | 0.0213 |
| Goodness-of-fit parameter for all reflections | 2.1921 |
| Goodness-of-fit parameter for significantly intense reflections | 2.1921 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288574 (current) | 2023-12-31 | Corrected the misspelt variants of the '_refine_ls_structure_factor_coef' data name in entries 1563482, 2108404, 2108413, 7226934, 7701296, 7701297, 8000469. |
2108404.cif 2108404.hkl |
| 215525 | 2019-05-25 | cif/ hkl/ Adding structures of 2108403, 2108404, 2108405, 2108406, 2108407, 2108408, 2108409, 2108410, 2108411, 2108412, 2108413, 2108414, 2108415, 2108416 via cif-deposit CGI script. |
2108404.cif 2108404.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.