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Information card for entry 4124829
Preview
| Coordinates | 4124829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | dibenzo[a,m]rubicene |
|---|---|
| Formula | C34 H18 |
| Calculated formula | C34 H18 |
| SMILES | c12cc3ccccc3c3c4c5ccccc5c5cc6ccccc6c(c45)c(c13)c1ccccc21 |
| Title of publication | Synthesis, Molecular Packing, and Thin Film Transistors of Dibenzo[a,m]rubicenes. |
| Authors of publication | Gu, Xiao; Xu, Xiaomin; Li, Huiyan; Liu, Zhifeng; Miao, Qian |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 51 |
| Pages of publication | 16203 - 16208 |
| a | 45.98 ± 0.004 Å |
| b | 3.9168 ± 0.0003 Å |
| c | 23.698 ± 0.002 Å |
| α | 90° |
| β | 110.371 ± 0.002° |
| γ | 90° |
| Cell volume | 4001 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0944 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4124829.cif |
| 173463 | 2016-01-05 | cif/ Adding structures of 4124829 via cif-deposit CGI script. |
4124829.cif |
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Users of the data should acknowledge the original authors of the
structural data.