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Information card for entry 4027521
Preview
| Coordinates | 4027521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ADT-TMSI |
|---|---|
| Chemical name | ADT-TMSI |
| Formula | C24 H24 I2 S2 Si2 |
| Calculated formula | C24 H24 I2 S2 Si2 |
| SMILES | c1(c(c2c(s1)cc1c(c2)cc2c(cc3c(c(sc3c2)[Si](C)(C)C)I)c1)I)[Si](C)(C)C |
| Title of publication | Isomerically Pure Anthra[2,3-b:6,7-b']-difuran (anti-ADF), -dithiophene (anti-ADT), and -diselenophene (anti-ADS): Selective Synthesis, Electronic Structures, and Application to Organic Field-Effect Transistors |
| Authors of publication | Masahiro Nakano; Kazuki Niimi; Eigo Miyazaki; Itaru Osaka; Kazuo Takimiya |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 8099 - 8111 |
| a | 6.6086 ± 0.0015 Å |
| b | 7.6941 ± 0.0018 Å |
| c | 13.414 ± 0.003 Å |
| α | 88.615 ± 0.018° |
| β | 79.423 ± 0.017° |
| γ | 75.95 ± 0.019° |
| Cell volume | 650.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.187 |
| Weighted residual factors for all reflections included in the refinement | 0.1882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027521.cif |
| 178454 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75. |
4027521.cif |
| 81603 | 2013-04-15 | cif/ Adding structures of 4027521 via cif-deposit CGI script. |
4027521.cif |
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Users of the data should acknowledge the original authors of the
structural data.