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Information card for entry 1570127
Preview
| Coordinates | 1570127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C8-BIT |
|---|---|
| Chemical name | 3,3?-Dihydroxy-5?-octyl-2-benzo[f]indan-2?-indan-1,1?-dione |
| Formula | C30 H28 O4 |
| Calculated formula | C30 H28 O4 |
| SMILES | OC1=C(C(=O)c2c1cc1ccccc1c2)C1=C(O)c2c(C1=O)cc(cc2)CCCCCCCC |
| Title of publication | Synthesis of 3,3'-dihydroxy-2,2'-diindan-1,1'-dione derivatives for tautomeric organic semiconductors exhibiting intramolecular double proton transfer. |
| Authors of publication | Nakano, Kyohei; Leong, Iat Wai; Hashizume, Daisuke; Bulgarevich, Kirill; Takimiya, Kazuo; Nishiyama, Yusuke; Yamazaki, Toshio; Tajima, Keisuke |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 43 |
| Pages of publication | 12205 - 12218 |
| a | 5.36368 ± 0.00012 Å |
| b | 46.3905 ± 0.0012 Å |
| c | 8.9511 ± 0.0002 Å |
| α | 90° |
| β | 93.475 ± 0.002° |
| γ | 90° |
| Cell volume | 2223.15 ± 0.09 Å3 |
| Cell temperature | 89.9 ± 0.5 K |
| Ambient diffraction temperature | 89.9 ± 0.5 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1019 |
| Residual factor for significantly intense reflections | 0.0964 |
| Weighted residual factors for significantly intense reflections | 0.2036 |
| Weighted residual factors for all reflections included in the refinement | 0.2061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288731 (current) | 2024-01-06 | cif/ Updating files of 1570123, 1570124, 1570125, 1570126, 1570127, 1570128, 1570129 Original log message: Adding full bibliography for 1570123--1570129.cif. |
1570127.cif |
| 286988 | 2023-10-17 | cif/ Adding structures of 1570123, 1570124, 1570125, 1570126, 1570127, 1570128, 1570129 via cif-deposit CGI script. |
1570127.cif |
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Users of the data should acknowledge the original authors of the
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