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Information card for entry 1505730
Preview
| Coordinates | 1505730.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H32 S11 |
|---|---|
| Calculated formula | C30 H32 S11 |
| SMILES | CCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(S2)Sc2c(S3)c(sc2c2cccs2)c2cccs2)S1 |
| Title of publication | Incorporation of fused tetrathiafulvalenes (TTFs) into polythiophene architectures: varying the electroactive dominance of the TTF species in hybrid systems. |
| Authors of publication | Berridge, Rory; Skabara, Peter J.; Pozo-Gonzalo, Cristina; Kanibolotsky, Alexander; Lohr, Jan; McDouall, Joseph J. W.; McInnes, Eric J. L.; Wolowska, Joanna; Winder, Christoph; Sariciftci, N. Serdar; Harrington, Ross W.; Clegg, William |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2006 |
| Journal volume | 110 |
| Journal issue | 7 |
| Pages of publication | 3140 - 3152 |
| a | 20.392 ± 0.003 Å |
| b | 41.473 ± 0.006 Å |
| c | 8.0801 ± 0.0012 Å |
| α | 90° |
| β | 90.08 ± 0.003° |
| γ | 90° |
| Cell volume | 6833.5 ± 1.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0972 |
| Residual factor for significantly intense reflections | 0.0817 |
| Weighted residual factors for significantly intense reflections | 0.2215 |
| Weighted residual factors for all reflections included in the refinement | 0.2358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.686 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1505730.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505730.cif |
| 47686 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505730 via cif-deposit CGI script. |
1505730.cif |
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Users of the data should acknowledge the original authors of the
structural data.