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Information card for entry 4127441
Preview
| Coordinates | 4127441.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H35 N3 |
|---|---|
| Calculated formula | C29 H35 N3 |
| SMILES | N1(C(N(c2c(cc(cc2C)C)C)C=C1)=C1C=C(N(C)C(=C1)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Organic Redox Systems Based on Pyridinium-Carbene Hybrids. |
| Authors of publication | Antoni, Patrick W.; Bruckhoff, Tim; Hansmann, Max M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 24 |
| Pages of publication | 9701 - 9711 |
| a | 8.8369 ± 0.0006 Å |
| b | 34.229 ± 0.002 Å |
| c | 16.6943 ± 0.0011 Å |
| α | 90° |
| β | 101.045 ± 0.002° |
| γ | 90° |
| Cell volume | 4956.1 ± 0.6 Å3 |
| Cell temperature | 99.98 K |
| Ambient diffraction temperature | 99.98 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.032 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4127441.cif |
| 220714 | 2019-11-02 | cif/ Adding structures of 4127441 via cif-deposit CGI script. |
4127441.cif |
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Users of the data should acknowledge the original authors of the
structural data.