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Information card for entry 4002042
Preview
| Coordinates | 4002042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-Benzyl-(5-dibutylamino-thiophene-2-yl-methylene)-4-methyl-2,6-dioxo- 1,2,5,6-tetrahydropyridine-3-carbonitrile |
|---|---|
| Formula | C27 H31 N3 O2 S |
| Calculated formula | C27 H31 N3 O2 S |
| SMILES | c1ccccc1CN1C(=O)/C(=C\c2ccc(N(CCCC)CCCC)s2)C(=C(C1=O)C#N)C |
| Title of publication | NIR-Absorbing Merocyanine Dyes for BHJ Solar Cells |
| Authors of publication | Zitzler-Kunkel, André; Lenze, Martin R.; Kronenberg, Nils M.; Krause, Ana-Maria; Stolte, Matthias; Meerholz, Klaus; Würthner, Frank |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2014 |
| Journal volume | 26 |
| Journal issue | 16 |
| Pages of publication | 4856 |
| a | 8.1665 ± 0.0012 Å |
| b | 11.646 ± 0.0016 Å |
| c | 13.6587 ± 0.0019 Å |
| α | 107.664 ± 0.005° |
| β | 102.114 ± 0.006° |
| γ | 96.172 ± 0.006° |
| Cell volume | 1189.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4002042.cif |
| 178377 | 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. |
4002042.cif |
| 122878 | 2014-09-06 | cif/ Updating files of 4002040, 4002041, 4002042 Original log message: Adding full bibliography for 4002040--4002042.cif. |
4002042.cif |
| 122382 | 2014-08-22 | cif/ Adding structures of 4002042 via cif-deposit CGI script. |
4002042.cif |
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