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Information card for entry 4512286
Preview
| Coordinates | 4512286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | P3T1 |
|---|---|
| Chemical name | Tetracyanoquinodimethane(perylene)2-perylene |
| Formula | C72 H40 N4 |
| Calculated formula | C72 H40 N4 |
| SMILES | c1cc2c3c(c1)c1c4c(ccc1)cccc4c3ccc2.C(#N)C(=C1C=CC(=C(C#N)C#N)C=C1)C#N.c1ccc2c3c1cccc3c1cccc3c1c2ccc3.c1cc2c3c(c1)c1c4c(c3ccc2)cccc4ccc1 |
| Title of publication | Solvent-Dependent Stoichiometry in Perylene‒7,7,8,8-Tetracyanoquinodimethane Charge Transfer Compound Single Crystals |
| Authors of publication | Hu, Peng; Ma, Lin; Tan, Ke Jie; Jiang, Hui; Wei, Fengxia; Yu, Chuhuan; Goetz, Katelyn P.; Jurchescu, Oana D.; McNeil, L. E.; Gurzadyan, Gagik G.; Kloc, Christian |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 6376 |
| a | 10.411 ± 0.003 Å |
| b | 10.862 ± 0.001 Å |
| c | 12.574 ± 0.002 Å |
| α | 66.456 ± 0.001° |
| β | 66.295 ± 0.003° |
| γ | 89.225 ± 0.004° |
| Cell volume | 1175.1 ± 0.4 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0795 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for significantly intense reflections | 2.63 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.52 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179669 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/22. |
4512286.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4512286.cif |
| 131325 | 2015-02-07 | cif/ Updating files of 4512285, 4512286 Original log message: Adding full bibliography for 4512285--4512286.cif. |
4512286.cif |
| 127343 | 2014-11-16 | cif/ Adding structures of 4512286 via cif-deposit CGI script. |
4512286.cif |
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