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Information card for entry 2020659
Preview
| Coordinates | 2020659.cif |
|---|---|
| Structure factors | 2020659.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 11,11,12,12-Tetracyano-2,6-diiodo-9,10-anthraquinodimethane‒tetrathiafulvalene (2/1) |
|---|---|
| Formula | C46 H16 I4 N8 S4 |
| Calculated formula | C46 H16 I4 N8 S4 |
| SMILES | c1(I)ccc2C(c3cc(ccc3C(c2c1)=C(C#N)C#N)I)=C(C#N)C#N.S1C(SC=C1)=C1SC=CS1.c1(ccc2C(c3cc(ccc3C(c2c1)=C(C#N)C#N)I)=C(C#N)C#N)I |
| 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 | 8.615 ± 0.002 Å |
| b | 11.631 ± 0.003 Å |
| c | 12.45 ± 0.003 Å |
| α | 80.247 ± 0.009° |
| β | 74.695 ± 0.009° |
| γ | 70.392 ± 0.008° |
| Cell volume | 1129 ± 0.5 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2020659.cif 2020659.hkl |
| 189972 | 2017-01-06 | cif/ Updating files of 2020656, 2020657, 2020658, 2020659 Original log message: Adding full bibliography for 2020656--2020659.cif. |
2020659.cif 2020659.hkl |
| 187828 | 2016-11-05 | cif/ hkl/ Adding structures of 2020656, 2020657, 2020658, 2020659 via cif-deposit CGI script. |
2020659.cif 2020659.hkl |
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