Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4001575
Preview
| Coordinates | 4001575.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H6 S4 |
|---|---|
| Calculated formula | C12 H6 S4 |
| SMILES | c1sc2c(c1)sc(c2)c1cc2c(s1)ccs2 |
| Title of publication | Ring Fusion Effects on the Solid-State Properties of α-Oligothiophenes |
| Authors of publication | Zhang, Xinnan; Johnson, James P.; Kampf, Jeff W.; Matzger, Adam J. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2006 |
| Journal volume | 18 |
| Journal issue | 15 |
| Pages of publication | 3470 |
| a | 5.7668 ± 0.0016 Å |
| b | 7.551 ± 0.002 Å |
| c | 12.884 ± 0.004 Å |
| α | 85.131 ± 0.007° |
| β | 88.367 ± 0.007° |
| γ | 89.927 ± 0.008° |
| Cell volume | 558.8 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0972 |
| Residual factor for significantly intense reflections | 0.081 |
| Weighted residual factors for significantly intense reflections | 0.2328 |
| Weighted residual factors for all reflections included in the refinement | 0.2434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.775 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-20 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001575.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001575.cif |
| 47637 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001575 via cif-deposit CGI script. |
4001575.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.