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Information card for entry 1547510
Preview
| Coordinates | 1547510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H33 F3 N3 O3 S |
|---|---|
| Calculated formula | C19 H33 F3 N3 O3 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.n1(c([n+](c(c1C)C)C)C1N(C(CC1(C)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 | 13.4463 ± 0.0006 Å |
| b | 8.2683 ± 0.0003 Å |
| c | 20.7728 ± 0.0009 Å |
| α | 90° |
| β | 101.259 ± 0.003° |
| γ | 90° |
| Cell volume | 2265.03 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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 |
|---|---|---|---|
| 202831 (current) | 2017-11-07 | cif/ Updating files of 1547507, 1547508, 1547509, 1547510, 1547511, 1547512, 1547513 Original log message: Adding full bibliography for 1547507--1547513.cif. |
1547510.cif |
| 201565 | 2017-10-03 | cif/ Adding structures of 1547507, 1547508, 1547509, 1547510, 1547511, 1547512, 1547513 via cif-deposit CGI script. |
1547510.cif |
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Users of the data should acknowledge the original authors of the
structural data.