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Information card for entry 4350628
Preview
| Coordinates | 4350628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | PhBPSTMe |
|---|---|
| Formula | C12 H11 N3 S2 Se2 |
| Calculated formula | C12 H11 N3 S2 Se2 |
| SMILES | C12=C(C(c3ccccc3)=C3C(N2C)=N[Se]S3)S[Se][N]1 |
| Title of publication | Isostructural bisdithiazolyl and bisthiaselenazolyl radicals: trends in bandwidth and conductivity. |
| Authors of publication | Brusso, Jaclyn L.; Derakhshan, Shahab; Itkis, Mikhail E.; Kleinke, Holger; Haddon, Robert C.; Oakley, Richard T.; Reed, Robert W.; Richardson, John F.; Robertson, Craig M.; Thompson, Laurence K. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 26 |
| Pages of publication | 10958 - 10966 |
| a | 15.6723 ± 0.0008 Å |
| b | 15.6723 Å |
| c | 4.6889 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 997.39 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| RFsqd | 0.12711 |
| Goodness-of-fit parameter for all reflections | 626.98 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | Kα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239971 (current) | 2019-11-25 | cif/ Adding structures of 4350628 via cif-deposit CGI script. |
4350628.cif |
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