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Information card for entry 2020657
Preview
| Coordinates | 2020657.cif |
|---|---|
| Structure factors | 2020657.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 11,11,12,12-Tetracyano-2,6-diiodo-9,10-anthraquinodimethane‒anthracene (2/1) |
|---|---|
| Formula | C27 H11 I2 N4 |
| Calculated formula | C27 H11 I2 N4 |
| 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 | 13.7727 ± 0.0009 Å |
| b | 8.5843 ± 0.0005 Å |
| c | 20.5752 ± 0.0013 Å |
| α | 90° |
| β | 105.115 ± 0.003° |
| γ | 90° |
| Cell volume | 2348.4 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0357 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0687 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2020657.cif 2020657.hkl |
| 187828 | 2016-11-05 | cif/ hkl/ Adding structures of 2020656, 2020657, 2020658, 2020659 via cif-deposit CGI script. |
2020657.cif 2020657.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.