Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502575
Preview
| Coordinates | 1502575.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H54 S3 |
|---|---|
| Calculated formula | C36 H54 S3 |
| SMILES | s1ccc2c1c1sccc1c1c2c(sc1CCCCCCCCCCCC)CCCCCCCCCCCC |
| Title of publication | Making benzotrithiophene a stronger electron donor. |
| Authors of publication | Guo, Xin; Wang, Suhao; Enkelmann, Volker; Baumgarten, Martin; Müllen, Klaus |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 22 |
| Pages of publication | 6062 - 6065 |
| a | 15.639 ± 0.0003 Å |
| b | 10.844 ± 0.0003 Å |
| c | 19.8682 ± 0.0005 Å |
| α | 90° |
| β | 104.266 ± 0.0015° |
| γ | 90° |
| Cell volume | 3265.54 ± 0.14 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for all reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.0506 |
| Weighted residual factors for all reflections included in the refinement | 0.0506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0934 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502575.cif |
| 176729 | 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. |
1502575.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502575.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502575.cif |
| 35864 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502575 via cif-deposit CGI script. |
1502575.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.