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Information card for entry 7239797
Preview
| Coordinates | 7239797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 N4 Se2 |
|---|---|
| Calculated formula | C22 H18 N4 Se2 |
| Title of publication | Direct investigation of chalcogen bonds by multinuclear solid-state magnetic resonance and vibrational spectroscopy. |
| Authors of publication | Kumar, Vijith; Xu, Yijue; Leroy, César; Bryce, David L. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 7 |
| Pages of publication | 3817 - 3824 |
| a | 5.7832 ± 0.0005 Å |
| b | 7.7601 ± 0.0007 Å |
| c | 12.0835 ± 0.0011 Å |
| α | 77.499 ± 0.002° |
| β | 78.664 ± 0.002° |
| γ | 73.377 ± 0.002° |
| Cell volume | 502.02 ± 0.08 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 | 0.0389 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0599 |
| Weighted residual factors for all reflections included in the refinement | 0.0619 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7239797.cif |
| 249055 | 2020-03-05 | cif/ Updating files of 7239797, 7239798, 7239799 Original log message: Adding full bibliography for 7239797--7239799.cif. |
7239797.cif |
| 247077 | 2020-01-22 | cif/ Adding structures of 7239797, 7239798, 7239799 via cif-deposit CGI script. |
7239797.cif |
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Users of the data should acknowledge the original authors of the
structural data.