Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4131808
Preview
| Coordinates | 4131808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C70 H76 Cl4 N6 O4 |
|---|---|
| Calculated formula | C70 H76 Cl4 N6 O4 |
| 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 | 9.8881 ± 0.0004 Å |
| b | 21.821 ± 0.0007 Å |
| c | 18.424 ± 0.0006 Å |
| α | 90° |
| β | 92.142 ± 0.002° |
| γ | 90° |
| Cell volume | 3972.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0814 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241956 (current) | 2019-11-25 | cif/ Adding structures of 4131808 via cif-deposit CGI script. |
4131808.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.