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Information card for entry 4131802
Preview
| Coordinates | 4131802.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H74 Br6.12 N2 |
|---|---|
| Calculated formula | C54 H74 Br6.1204 N2 |
| Title of publication | Modular Approach to Kekulé Diradicaloids Derived from Cyclic (Alkyl)(amino)carbenes. |
| Authors of publication | Hansmann, Max M.; Melaimi, Mohand; Munz, Dominik; Bertrand, Guy |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 7 |
| Pages of publication | 2546 - 2554 |
| a | 15.4517 ± 0.0007 Å |
| b | 9.0569 ± 0.0004 Å |
| c | 20.8129 ± 0.0009 Å |
| α | 90° |
| β | 105.163 ± 0.003° |
| γ | 90° |
| Cell volume | 2811.2 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241950 (current) | 2019-11-25 | cif/ Adding structures of 4131802 via cif-deposit CGI script. |
4131802.cif |
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Users of the data should acknowledge the original authors of the
structural data.