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Information card for entry 4130798
Preview
| Coordinates | 4130798.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H20 |
|---|---|
| Calculated formula | C30 H20 |
| SMILES | c1ccc2ccc(ccc12)c1ccc2cc(cc2cc1)c1cc2cccccc2c1 |
| Title of publication | Terazulene Isomers: Polarity Change of OFETs through Molecular Orbital Distribution Contrast. |
| Authors of publication | Yamaguchi, Yuji; Takubo, Maki; Ogawa, Keisuke; Nakayama, Ken-Ichi; Koganezawa, Tomoyuki; Katagiri, Hiroshi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 35 |
| Pages of publication | 11335 - 11343 |
| a | 5.945 ± 0.0008 Å |
| b | 7.244 ± 0.0011 Å |
| c | 40.577 ± 0.007 Å |
| α | 90° |
| β | 91.345 ± 0.014° |
| γ | 90° |
| Cell volume | 1747 ± 0.5 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 2 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.129 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130798.cif |
| 241162 | 2019-11-25 | cif/ Adding structures of 4130798 via cif-deposit CGI script. |
4130798.cif |
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Users of the data should acknowledge the original authors of the
structural data.