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Information card for entry 1557196
Preview
| Coordinates | 1557196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H14 |
|---|---|
| Calculated formula | C20 H14 |
| SMILES | c1cc2cccc2ccc1c1ccc2cccc2cc1 |
| Title of publication | Linear Biazulene Isomers: Effects of Molecular and Packing Structure on Optoelectronic and Charge-Transport Properties |
| Authors of publication | Shibuya, Yusuke; Aonuma, Kazuhiro; Kimura, Tomohiro; Kaneko, Takuro; Fujiwara, Wataru; Yamaguchi, Yuji; Kumaki, Daisuke; Tokito, Shizuo; Katagiri, Hiroshi |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2020 |
| a | 6.087 ± 0.0002 Å |
| b | 7.5639 ± 0.0003 Å |
| c | 14.4293 ± 0.0005 Å |
| α | 97.942 ± 0.002° |
| β | 95.597 ± 0.002° |
| γ | 90.921 ± 0.003° |
| Cell volume | 654.54 ± 0.04 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247396 (current) | 2020-01-31 | cif/ Adding structures of 1557196 via cif-deposit CGI script. |
1557196.cif |
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