Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4001078
Preview
| Coordinates | 4001078.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H54 Si2 |
|---|---|
| Calculated formula | C46 H54 Si2 |
| SMILES | CC([Si](C(C)C)(C(C)C)C#Cc1c2ccc3c4c2c(c2c1cccc2)ccc4c(c1c3cccc1)C#C[Si](C(C)C)(C(C)C)C(C)C)C |
| Title of publication | Dibenzo[b,def]chrysene Derivatives: Solution-Processable Small Molecules that Deliver High Power-Conversion Efficiencies in Bulk Heterojunction Solar Cells |
| Authors of publication | Winzenberg, Kevin N.; Kemppinen, Peter; Fanchini, Giovanni; Bown, Mark; Collis, Gavin E.; Forsyth, Craig M.; Hegedus, Katalin; Singh, Th. Birendra; Watkins, Scott E. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2009 |
| Journal volume | 21 |
| Journal issue | 24 |
| Pages of publication | 5701 |
| a | 8.0322 ± 0.0004 Å |
| b | 8.4306 ± 0.0005 Å |
| c | 16.3624 ± 0.001 Å |
| α | 88.66 ± 0.003° |
| β | 81.815 ± 0.003° |
| γ | 61.977 ± 0.002° |
| Cell volume | 966.93 ± 0.1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0817 |
| Residual factor for significantly intense reflections | 0.0749 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1355 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.265 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001078.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4001078.cif |
| 38962 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4001078 via cif-deposit CGI script. |
4001078.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.