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Information card for entry 1517995
Preview
| Coordinates | 1517995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Perylene2- TCNQ |
|---|---|
| Chemical name | TCNQ (perylene)1-perylene |
| Formula | C52 H28 N4 |
| Calculated formula | C52 H28 N4 |
| SMILES | N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.c1cc2c3c(c1)c1c4c(ccc1)cccc4c3ccc2.c12cccc3c1c(c1cccc4cccc2c14)ccc3 |
| Title of publication | Charge Transport Properties of Perylene‒TCNQ Crystals: The Effect of Stoichiometry |
| Authors of publication | Vermeulen, D.; Zhu, L. Y.; Goetz, K. P.; Hu, Peng; Jiang, Hui; Day, C. S.; Jurchescu, O. D.; Coropceanu, V.; Kloc, C.; McNeil, L. E. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 42 |
| Pages of publication | 24688 |
| a | 7.1812 Å |
| b | 11.08 ± 0.005 Å |
| c | 11.904 ± 0.004 Å |
| α | 103.81 ± 0.04° |
| β | 102.91 ± 0.03° |
| γ | 101.32 ± 0.01° |
| Cell volume | 864.8 ± 0.5 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 | 0.0776 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for significantly intense reflections | 2.21 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.98 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517995.cif |
| 127175 | 2014-11-12 | cif/ Updating files of 1517995 Original log message: Adding full bibliography for 1517995.cif. |
1517995.cif |
| 125406 | 2014-10-15 | cif/ Adding structures of 1517995 via cif-deposit CGI script. |
1517995.cif |
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