Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8102570
Preview
| Coordinates | 8102570.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Formula | C18 H12 Br2 S3 |
|---|---|
| Calculated formula | C18 H12 Br2 S3 |
| SMILES | Brc1cc(c(c2c3c(cccc3)sc2c2c(cc(Br)s2)C)s1)C |
| Title of publication | Crystal structure of 2,3-bis(5-bromo-3-methylthiophen-2-yl)benzo[b]thiophene, C18H12Br2S3 |
| Authors of publication | Xiaochuan Li; Bingcai Wang; Young-A Son; Jiange Wang; Sheng Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 4 |
| Pages of publication | 691 |
| a | 11.948 ± 0.0016 Å |
| b | 7.9846 ± 0.001 Å |
| c | 19.863 ± 0.003 Å |
| α | 90° |
| β | 105.998 ± 0.002° |
| γ | 90° |
| Cell volume | 1821.5 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0648 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102570.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102570.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102570.cif |
| 176728 | 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 8. |
8102570.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102570.cif |
| 13309 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102570 via cif-deposit CGI script. |
8102570.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.