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Information card for entry 4123943
Preview
| Coordinates | 4123943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TM101 |
|---|---|
| Chemical name | fischer02 |
| Formula | C46 H30 B2 Br2 Cl12 |
| Calculated formula | C46 H30 B2 Br2 Cl12 |
| SMILES | B1(c2ccccc2B(c2c3ccccc3c(c3ccccc23)Br)c2c1cccc2)c1c2c(cccc2)c(c2ccccc12)Br.C(C(Cl)Cl)(Cl)Cl.C(Cl)(Cl)C(Cl)Cl.C(C(Cl)Cl)(Cl)Cl |
| Title of publication | Site-Specific Substitutional Boron Doping of Semiconducting Armchair Graphene Nanoribbons. |
| Authors of publication | Cloke, Ryan R.; Marangoni, Tomas; Nguyen, Giang D.; Joshi, Trinity; Rizzo, Daniel J.; Bronner, Christopher; Cao, Ting; Louie, Steven G.; Crommie, Michael F.; Fischer, Felix R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 28 |
| Pages of publication | 8872 - 8875 |
| a | 8.6046 ± 0.0003 Å |
| b | 9.8632 ± 0.0004 Å |
| c | 14.5013 ± 0.0006 Å |
| α | 82.148 ± 0.002° |
| β | 82.067 ± 0.002° |
| γ | 74.011 ± 0.002° |
| Cell volume | 1165.48 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
4123943.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4123943.cif |
| 152854 | 2015-08-05 | cif/ Updating files of 4123943 Original log message: Adding full bibliography for 4123943.cif. |
4123943.cif |
| 141516 | 2015-07-10 | cif/ Adding structures of 4123943 via cif-deposit CGI script. |
4123943.cif |
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Users of the data should acknowledge the original authors of the
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