Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4106204
Preview
| Coordinates | 4106204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | DATT |
|---|---|
| Formula | C30 H16 S2 |
| Calculated formula | C30 H16 S2 |
| SMILES | s1c2c(sc3cc4cc5ccccc5cc4cc23)c2cc3cc4ccccc4cc3cc12 |
| Title of publication | Dianthra[2,3-b:2',3'-f]thieno[3,2-b]thiophene (DATT): Synthesis, Characterization, and FET Characteristics of New π-Extended Heteroarene with Eight Fused Aromatic Rings |
| Authors of publication | Kazuki Niimi; Shoji Shinamura; Itaru Osaka; Eigo Miyazaki; Kazuo Takimiya |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 8732 - 8739 |
| a | 6.259 ± 0.003 Å |
| b | 7.569 ± 0.003 Å |
| c | 20.826 ± 0.009 Å |
| α | 90 ± 0.001° |
| β | 92.781 ± 0.001° |
| γ | 90 ± 0.001° |
| Cell volume | 985.5 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.142 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4106204.cif |
| 178808 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62. |
4106204.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106204.cif |
| 53002 | 2012-04-17 | cif/ Adding structures of 4106204 via cif-deposit CGI script. |
4106204.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.