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Information card for entry 4001646
Preview
| Coordinates | 4001646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H76 N2 O2 S4 |
|---|---|
| Calculated formula | C62 H42 N2 O2 S4 |
| SMILES | CCCCCCc1ccc(s1)c1ccc(s1)c1ccc(cc1)C1=C2C(=O)N(C(=C2C(N1CC(CC)CCCC)=O)c1ccc(cc1)c1ccc(s1)c1ccc(s1)CCCCCC)CC(CC)CCCC |
| Title of publication | Influence of Structural Variation on the Solid-State Properties of Diketopyrrolopyrrole-Based Oligophenylenethiophenes: Single-Crystal Structures, Thermal Properties, Optical Bandgaps, Energy Levels, Film Morphology, and Hole Mobility |
| Authors of publication | Kim, Chunki; Liu, Jianhua; Lin, Jason; Tamayo, Arnold B.; Walker, Bright; Wu, Guang; Nguyen, Thuc-Quyen |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2012 |
| Journal volume | 24 |
| Journal issue | 10 |
| Pages of publication | 1699 |
| a | 57.201 ± 0.008 Å |
| b | 10.5227 ± 0.0015 Å |
| c | 9.1022 ± 0.0012 Å |
| α | 90° |
| β | 97.505 ± 0.003° |
| γ | 90° |
| Cell volume | 5431.8 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0805 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1634 |
| Weighted residual factors for all reflections included in the refinement | 0.1749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
4001646.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4001646.cif |
| 59745 | 2012-06-13 | cif/ Adding structures of 4001643, 4001644, 4001645, 4001646, 4001647 via cif-deposit CGI script. |
4001646.cif |
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