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Information card for entry 4000381
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| Coordinates | 4000381.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | PhBPMe |
|---|---|
| Chemical name | 4-Methyl-4-phenyl-bis[1,2,3]dithiazolo[4,5-b:5',4'-e]pyridin-yl |
| Formula | C12 H8 N3 S4 |
| Calculated formula | C12 H8 N3 S4 |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2004 |
| a | 16.182 ± 0.003 Å |
| b | 16.182 ± 0.003 Å |
| c | 4.2947 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 974 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.