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Information card for entry 2108143
Preview
| Coordinates | 2108143.cif |
|---|---|
| Structure factors | 2108143.hkl |
| Original IUCr paper | HTML |
| Formula | C28 H38 N4 O4 S2 |
|---|---|
| Calculated formula | C28 H38 N4 O4 S2 |
| Title of publication | When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical |
| Authors of publication | Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean-Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 544 - 549 |
| a | 9.34 Å |
| b | 19.482 Å |
| c | 8.634 Å |
| α | 90° |
| β | 115.13° |
| γ | 90° |
| Cell volume | 1422.35 Å3 |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199404 (current) | 2017-07-29 | cif/ hkl/ Adding structures of 2108143 via cif-deposit CGI script. |
2108143.cif 2108143.hkl |
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Users of the data should acknowledge the original authors of the
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