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Information card for entry 1517101
Preview
| Coordinates | 1517101.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H30 S2 |
|---|---|
| Calculated formula | C38 H30 S2 |
| SMILES | s1c2c(sc3c2c2ccccc2c3c2c(cc(cc2C)C)C)c2c3c(c(c12)c1c(cc(cc1C)C)C)cccc3 |
| Title of publication | Antiaromatic bisindeno-[n]thienoacenes with small singlet biradical characters: syntheses, structures and chain length dependent physical properties |
| Authors of publication | Shi, Xueliang; Burrezo, Paula Mayorga; Lee, Sangsu; Zhang, Wenhua; Zheng, Bin; Dai, Gaole; Chang, Jingjing; López Navarrete, Juan T.; Huang, Kuo-Wei; Kim, Dongho; Casado, Juan; Chi, Chunyan |
| Journal of publication | Chem. Sci. |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 11 |
| Pages of publication | 4490 |
| a | 7.0732 ± 0.0012 Å |
| b | 7.9974 ± 0.0014 Å |
| c | 12.843 ± 0.002 Å |
| α | 83.771 ± 0.013° |
| β | 88.008 ± 0.013° |
| γ | 79.973 ± 0.014° |
| Cell volume | 711.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1262 |
| Residual factor for significantly intense reflections | 0.0811 |
| Weighted residual factors for significantly intense reflections | 0.2103 |
| Weighted residual factors for all reflections included in the refinement | 0.2501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517101.cif |
| 124661 | 2014-10-06 | cif/ Updating files of 1517099, 1517100, 1517101, 1517102, 1517103 Original log message: Adding full bibliography for 1517099--1517103.cif. |
1517101.cif |
| 120197 | 2014-07-13 | cif/ Adding structures of 1517099, 1517100, 1517101, 1517102, 1517103 via cif-deposit CGI script. |
1517101.cif |
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Users of the data should acknowledge the original authors of the
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