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Information card for entry 2108354
Preview
| Coordinates | 2108354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H34 N6 O2 Se6 |
|---|---|
| Calculated formula | C36 H34 N6 O2 Se6 |
| SMILES | c1(c(C)c(c(c(c1C)C[Se]C#N)C)C[Se]C#N)C[Se]C#N.O=C1C=CC(=O)C=C1.c1(c(c(c(c(c1C)C[Se]C#N)C)C[Se]C#N)C)C[Se]C#N |
| Title of publication | Co-crystals of an organic triselenocyanate with ditopic Lewis bases: recurrent chalcogen bond interactions motifs |
| Authors of publication | Riel, Asia Marie S.; Jeannin, Olivier; Berryman, Orion B.; Fourmigué, Marc |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 34 - 38 |
| a | 10.008 ± 0.002 Å |
| b | 10.4345 ± 0.0019 Å |
| c | 10.76 ± 0.002 Å |
| α | 93.538 ± 0.005° |
| β | 117.528 ± 0.005° |
| γ | 95.282 ± 0.005° |
| Cell volume | 985.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1368 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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 |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108354.cif |
| 219800 | 2019-10-28 | cif/2 Fixing Z values and formulae |
2108354.cif |
| 213455 | 2019-02-03 | cif/ Updating files of 2108353, 2108354, 2108355 Original log message: Adding full bibliography for 2108353--2108355.cif. |
2108354.cif |
| 213258 | 2019-01-23 | cif/ Adding structures of 2108353, 2108354, 2108355 via cif-deposit CGI script. |
2108354.cif |
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Users of the data should acknowledge the original authors of the
structural data.