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Information card for entry 4519397
Preview
| Coordinates | 4519397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-Phenylbenzo[4,5]pentaleno[1,2-c]thiophene |
|---|---|
| Formula | C20 H12 S |
| Calculated formula | C20 H12 S |
| Title of publication | Unsymmetrical Thienopentalenes: Synthesis, Optoelectronic Properties, and (Anti)aromaticity Analysis. |
| Authors of publication | Gazdag, Tamás; Mayer, Péter J; Kalapos, Péter Pál; Holczbauer, Tamás; El Bakouri, Ouissam; London, Gábor |
| Journal of publication | ACS omega |
| Year of publication | 2022 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 8336 - 8349 |
| a | 15.5106 ± 0.0007 Å |
| b | 4.9274 ± 0.0002 Å |
| c | 18.1757 ± 0.0009 Å |
| α | 90° |
| β | 99.752 ± 0.007° |
| γ | 90° |
| Cell volume | 1369.04 ± 0.11 Å3 |
| Cell temperature | 138 ± 2 K |
| Ambient diffraction temperature | 138 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.1272 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274253 (current) | 2022-04-03 | cif/ Adding structures of 4519397 via cif-deposit CGI script. |
4519397.cif |
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