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Information card for entry 4123797
Preview
| Coordinates | 4123797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H20 Br2 |
|---|---|
| Calculated formula | C36 H20 Br2 |
| SMILES | Brc1c2c3c(cc(c2c2c(c1)cccc2)c1cc2ccccc2c2c(Br)cc4ccccc4c12)cccc3 |
| Title of publication | Toward cove-edged low band gap graphene nanoribbons. |
| Authors of publication | Liu, Junzhi; Li, Bo-Wei; Tan, Yuan-Zhi; Giannakopoulos, Angelos; Sanchez-Sanchez, Carlos; Beljonne, David; Ruffieux, Pascal; Fasel, Roman; Feng, Xinliang; Müllen, Klaus |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 18 |
| Pages of publication | 6097 - 6103 |
| a | 9.1841 ± 0.0007 Å |
| b | 12.3092 ± 0.0009 Å |
| c | 12.8385 ± 0.0009 Å |
| α | 66.599 ± 0.005° |
| β | 74.656 ± 0.006° |
| γ | 70.773 ± 0.005° |
| Cell volume | 1242.61 ± 0.17 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
4123797.cif |
| 137997 | 2015-06-04 | cif/ Adding structures of 4123797 via cif-deposit CGI script. |
4123797.cif |
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Users of the data should acknowledge the original authors of the
structural data.