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Information card for entry 1546446
Preview
| Coordinates | 1546446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H39 B N2 S3 |
|---|---|
| Calculated formula | C27 H39 B N2 S3 |
| SMILES | S([B](SCC)(SCC)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)CC |
| Title of publication | Completing the series of boron-nucleophilic cyanoborates: Boryl anions of type (NHC)−B(CN)2− |
| Authors of publication | Böser, Richard; Haufe, Lisa Cathrin; Freytag, Matthias; Jones, P. G.; Hörner, Gerald; René, Frank |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 12.63216 ± 0.0001 Å |
| b | 13.55052 ± 0.0001 Å |
| c | 16.37821 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2803.5 ± 0.03 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 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 | 0.0258 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546446.cif |
| 198352 | 2017-07-04 | cif/ Adding structures of 1546443, 1546444, 1546445, 1546446, 1546447, 1546448, 1546449, 1546450, 1546451, 1546452, 1546453, 1546454, 1546455, 1546456, 1546457 via cif-deposit CGI script. |
1546446.cif |
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Users of the data should acknowledge the original authors of the
structural data.