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Information card for entry 1557194
Preview
| Coordinates | 1557194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H14 |
|---|---|
| Calculated formula | C20 H14 |
| SMILES | c1(cc2ccccc2cc1)c1cc2ccccc2cc1 |
| 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 | 13.5349 ± 0.0007 Å |
| b | 6.0042 ± 0.0003 Å |
| c | 8.1543 ± 0.0004 Å |
| α | 90° |
| β | 94.232 ± 0.004° |
| γ | 90° |
| Cell volume | 660.86 ± 0.06 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0712 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1404 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247394 (current) | 2020-01-31 | cif/ Adding structures of 1557194 via cif-deposit CGI script. |
1557194.cif |
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