Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506319
Preview
| Coordinates | 1506319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 2 |
|---|---|
| Chemical name | 1-Methyl-1-phenyl-dithieno[3,2-b:2',3'-d]phospholium triflate |
| Formula | C14 H18.38 F2.63 O2.63 P0.88 S3 |
| Calculated formula | C16 H12 F3 O3 P S3 |
| SMILES | [P+]1(c2ccsc2c2sccc12)(C)c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-] |
| Title of publication | Cationic dithieno[3,2-b:2',3'-d]phospholes: a new building block for luminescent, conjugated polyelectrolytes. |
| Authors of publication | Durben, Stefan; Dienes, Yvonne; Baumgartner, Thomas |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 25 |
| Pages of publication | 5893 - 5896 |
| a | 24.442 ± 0.007 Å |
| b | 13.34 ± 0.003 Å |
| c | 13.024 ± 0.003 Å |
| α | 90° |
| β | 95.52 ± 0.02° |
| γ | 90° |
| Cell volume | 4226.9 ± 1.8 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1222 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.1888 |
| Weighted residual factors for all reflections included in the refinement | 0.204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209529 (current) | 2018-08-10 | cif/1/ Removing duplicate rows from the ATOM_TYPE loop in entries 1506319, 1516324, 1518249, 1518250, 1518251, 1518795, 1542433, 1548645. |
1506319.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506319.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506319.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506319.cif |
| 48187 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506319 via cif-deposit CGI script. |
1506319.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.