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Information card for entry 2020656
Preview
| Coordinates | 2020656.cif |
|---|---|
| Structure factors | 2020656.hkl |
| Original IUCr paper | HTML |
| Chemical name | 11,11,12,12-Tetracyano-2,6-diiodo-9,10-anthraquinodimethane |
|---|---|
| Formula | C20 H6 I2 N4 |
| Calculated formula | C20 H6 I2 N4 |
| SMILES | Ic1ccc2C(c3cc(I)ccc3C(c2c1)=C(C#N)C#N)=C(C#N)C#N |
| Title of publication | Synthesis and structures of 11,11,12,12-tetracyano-2,6-diiodo-9,10-anthraquinodimethane and its 2:1 cocrystals with anthracene, pyrene and tetrathiafulvalene |
| Authors of publication | Ren, Yi; Lee, Semin; Bertke, Jeffery; Gray, Danielle L.; Moore, Jeffrey S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 923 - 931 |
| a | 8.766 ± 0.0003 Å |
| b | 12.2655 ± 0.0004 Å |
| c | 16.4903 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1773.03 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0197 |
| Residual factor for significantly intense reflections | 0.0189 |
| Weighted residual factors for significantly intense reflections | 0.0447 |
| Weighted residual factors for all reflections included in the refinement | 0.045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189972 (current) | 2017-01-06 | cif/ Updating files of 2020656, 2020657, 2020658, 2020659 Original log message: Adding full bibliography for 2020656--2020659.cif. |
2020656.cif 2020656.hkl |
| 187828 | 2016-11-05 | cif/ hkl/ Adding structures of 2020656, 2020657, 2020658, 2020659 via cif-deposit CGI script. |
2020656.cif 2020656.hkl |
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Users of the data should acknowledge the original authors of the
structural data.