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Information card for entry 2020658
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| Coordinates | 2020658.cif |
|---|---|
| Structure factors | 2020658.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 11,11,12,12-Tetracyano-2,6-diiodo-9,10-anthraquinodimethane‒pyrene (2/1) |
|---|---|
| Formula | C28 H11 I2 N4 |
| Calculated formula | C28 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 | 8.7758 ± 0.0013 Å |
| b | 12.0214 ± 0.0017 Å |
| c | 13.3155 ± 0.0019 Å |
| α | 66.461 ± 0.007° |
| β | 74.489 ± 0.007° |
| γ | 74.462 ± 0.007° |
| Cell volume | 1220.2 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
2020658.cif 2020658.hkl |
| 187828 | 2016-11-05 | cif/ hkl/ Adding structures of 2020656, 2020657, 2020658, 2020659 via cif-deposit CGI script. |
2020658.cif 2020658.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.