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Information card for entry 1547509
Preview
| Coordinates | 1547509.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H42 F3 N3 O3 S |
|---|---|
| Calculated formula | C23 H42 F3 N3 O3 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.N1(C(C)C)C(C)(C)CC(C)(C)C1c1n(c(c([n+]1C(C)C)C)C)C(C)C |
| Title of publication | Stepwise Reversible Oxidation of N-Peralkyl-Substituted NHC-CAAC Derived Triazaalkenes: Isolation of Radical Cations and Dications. |
| Authors of publication | Mandal, Debdeep; Dolai, Ramapada; Chrysochos, Nicolas; Kalita, Pankaj; Kumar, Ravi; Dhara, Debabrata; Maiti, Avijit; Narayanan, Ramakirushnan Suriya; Rajaraman, Gopalan; Schulzke, Carola; Chandrasekhar, Vadapalli; Jana, Anukul |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 20 |
| Pages of publication | 5605 - 5608 |
| a | 10.299 ± 0.002 Å |
| b | 8.3668 ± 0.0017 Å |
| c | 29.872 ± 0.006 Å |
| α | 90° |
| β | 92.79 ± 0.03° |
| γ | 90° |
| Cell volume | 2571 ± 0.9 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0867 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1511 |
| Weighted residual factors for all reflections included in the refinement | 0.1743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1547509.cif |
| 202831 | 2017-11-07 | cif/ Updating files of 1547507, 1547508, 1547509, 1547510, 1547511, 1547512, 1547513 Original log message: Adding full bibliography for 1547507--1547513.cif. |
1547509.cif |
| 201565 | 2017-10-03 | cif/ Adding structures of 1547507, 1547508, 1547509, 1547510, 1547511, 1547512, 1547513 via cif-deposit CGI script. |
1547509.cif |
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Users of the data should acknowledge the original authors of the
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