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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 |
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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 |
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The link is: https://www.crystallography.net/7228527.html
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