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Information card for entry 1517103
Preview
| Coordinates | 1517103.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H50 S3 Si2 |
|---|---|
| Calculated formula | C44 H50 S3 Si2 |
| SMILES | s1c2c3sc4c(c5ccccc5c4c3sc2c2c3ccccc3c(c12)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C |
| 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 | 7.51 ± 0.0003 Å |
| b | 14.0747 ± 0.0006 Å |
| c | 20.3192 ± 0.0009 Å |
| α | 73.205 ± 0.002° |
| β | 81.761 ± 0.002° |
| γ | 82.646 ± 0.002° |
| Cell volume | 2026.41 ± 0.15 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1142 |
| Residual factor for significantly intense reflections | 0.0974 |
| Weighted residual factors for significantly intense reflections | 0.2475 |
| Weighted residual factors for all reflections included in the refinement | 0.2663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1517103.cif |
| 124661 | 2014-10-06 | cif/ Updating files of 1517099, 1517100, 1517101, 1517102, 1517103 Original log message: Adding full bibliography for 1517099--1517103.cif. |
1517103.cif |
| 120197 | 2014-07-13 | cif/ Adding structures of 1517099, 1517100, 1517101, 1517102, 1517103 via cif-deposit CGI script. |
1517103.cif |
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Users of the data should acknowledge the original authors of the
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