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Information card for entry 2011011
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| Coordinates | 2011011.cif |
|---|---|
| Structure factors | 2011011.hkl |
| Original IUCr paper | HTML |
| Formula | C20 H24 Cl2 Hg N2 O4 S2 |
|---|---|
| Calculated formula | C20 H24 Cl2 Hg N2 O4 S2 |
| SMILES | [Hg]1234(Cl)(Cl)[S]5C6=CC(=C(C#N)C#N)C=CC(=C6)SCC[O]4CC[O]3CC[O]2CC[O]1CC5 |
| Title of publication | 20-Dicyanomethylene-5,8,11,14-tetraoxa-2,17-dithiabicyclo[16.4.1]tricosa-1(23),18,21-triene and its mercury(II) dichloride complex |
| Authors of publication | Kubo, Kanji; Kato, Nobuo; Mori, Akira; Takeshita, Hitoshi |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 6 |
| Pages of publication | 644 - 646 |
| a | 15.387 ± 0.005 Å |
| b | 22.349 ± 0.005 Å |
| c | 14.579 ± 0.005 Å |
| α | 90° |
| β | 95.337 ± 0.005° |
| γ | 90° |
| Cell volume | 4992 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1434 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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