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Information card for entry 4126809
Preview
| Coordinates | 4126809.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H20 N2 |
|---|---|
| Calculated formula | C26 H20 N2 |
| SMILES | c1(cccc(C)n1)c1c2c(c(c3cccc(C)n3)c3c1cccc3)cccc2 |
| Title of publication | B-N Lewis Pair Functionalization of Anthracene: Structural Dynamics, Optoelectronic Properties, and O2 Sensitization. |
| Authors of publication | Liu, Kanglei; Lalancette, Roger A.; Jäkle, Frieder |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 19.246 ± 0.004 Å |
| b | 9.4695 ± 0.0018 Å |
| c | 11.785 ± 0.002 Å |
| α | 90° |
| β | 117.944 ± 0.004° |
| γ | 90° |
| Cell volume | 1897.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| 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. |
4126809.cif |
| 204039 | 2017-12-08 | cif/ Adding structures of 4126809 via cif-deposit CGI script. |
4126809.cif |
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Users of the data should acknowledge the original authors of the
structural data.