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Information card for entry 7228527
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| Coordinates | 7228527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-(3-cyano-5-tertbutyl-phenyl)-3H-1,2,3,5-diselenadiazol-3-yl |
|---|---|
| Formula | C12 H12 N3 Se2 |
| Calculated formula | C12 H12 N3 Se2 |
| Title of publication | High Z’ structures of 1,2,3,5-dithiadiazolyls and of 1,2,3,5-diselenadiazolyls containing the first structurally characterized monomeric diselenadiazolyls |
| Authors of publication | Boeré, René; Hill, Nathan D. D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 21.1972 ± 0.0016 Å |
| b | 10.6954 ± 0.0008 Å |
| c | 28.994 ± 0.002 Å |
| α | 90° |
| β | 93.661 ± 0.001° |
| γ | 90° |
| Cell volume | 6559.9 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0676 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198021 (current) | 2017-06-21 | cif/ Adding structures of 7228524, 7228525, 7228526, 7228527 via cif-deposit CGI script. |
7228527.cif |
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Users of the data should acknowledge the original authors of the
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