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Information card for entry 1508538
Preview
| Coordinates | 1508538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,3',5,5'-tetramethylbenzidine 7,7,8,8-tetracyanoquinodimethnae |
|---|---|
| Formula | C28 H24 N6 |
| Calculated formula | C28 H24 N6 |
| Title of publication | Generation and Diffusion of Photocarriers in Molecular Donor–Acceptor Systems: Dependence on Charge-Transfer Gap Energy |
| Authors of publication | Tsutsumi, Jun’ya; Matsui, Hiroyuki; Yamada, Toshikazu; Kumai, Reiji; Hasegawa, Tatsuo |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2012 |
| Journal volume | 116 |
| Journal issue | 45 |
| Pages of publication | 23957 |
| a | 6.7481 ± 0.0012 Å |
| b | 21.891 ± 0.003 Å |
| c | 8.1279 ± 0.0011 Å |
| α | 90° |
| β | 100.229 ± 0.011° |
| γ | 90° |
| Cell volume | 1181.6 ± 0.3 Å3 |
| Cell temperature | 293.1 K |
| Ambient diffraction temperature | 293.1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for all reflections included in the refinement | 0.0493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508538.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1508538.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508538.cif |
| 72044 | 2013-01-21 | cif/ Adding structures of 1508538 via cif-deposit CGI script. |
1508538.cif |
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.