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Information card for entry 7242162
Preview
| Coordinates | 7242162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2-bis(2-methyl-5-(4-undecyloxyphenyl)-3-thienyl)perfluorocyclopentene |
|---|---|
| Formula | C49 H62 F6 O2 S2 |
| Calculated formula | C49 H62 F6 O2 S2 |
| SMILES | s1c(cc(C2=C(C(F)(F)C(F)(F)C2(F)F)c2cc(sc2C)c2ccc(OCCCCCCCCCCC)cc2)c1C)c1ccc(OCCCCCCCCCCC)cc1 |
| Title of publication | Anisotropic bending and twisting behaviour of a twin crystal composed of a diarylethene |
| Authors of publication | Higashiguchi, Takuya; Kitagawa, Daichi; Kobatake, Seiya |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 34 |
| Pages of publication | 5795 - 5800 |
| a | 7.6162 ± 0.0002 Å |
| b | 9.0782 ± 0.0002 Å |
| c | 33.1663 ± 0.0009 Å |
| α | 97.562 ± 0.002° |
| β | 91.13 ± 0.002° |
| γ | 93.405 ± 0.002° |
| Cell volume | 2268.33 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0667 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242162.cif |
| 268692 | 2021-09-06 | cif/ Updating files of 7242162 Original log message: Adding full bibliography for 7242162.cif. |
7242162.cif |
| 261166 | 2021-01-23 | cif/ Adding structures of 7242162 via cif-deposit CGI script. |
7242162.cif |
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Users of the data should acknowledge the original authors of the
structural data.