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Information card for entry 7153011
Preview
| Coordinates | 7153011.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H36 N2 S6 |
|---|---|
| Calculated formula | C40 H36 N2 S6 |
| SMILES | c1ccccc1c1ccc(cc1)c1c2c(c(c3ccc(cc3)c3ccccc3)nn1)SC(=C1SC(=C(S1)SCCCC)SCCCC)S2 |
| Title of publication | Synthesis and properties of T-shaped organic conjugates based on 3,6-diarylpyridazine-fused tetrathiafulvalene. |
| Authors of publication | Zheng, Ningjuan; Li, Hongda; Sun, Guangyan; Zhong, Keli; Yin, Bingzhu |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 31 |
| Pages of publication | 5100 - 5108 |
| a | 9.0851 ± 0.0018 Å |
| b | 13.86 ± 0.003 Å |
| c | 16.244 ± 0.003 Å |
| α | 105.68 ± 0.03° |
| β | 106.12 ± 0.03° |
| γ | 99.11 ± 0.03° |
| Cell volume | 1830.7 ± 0.9 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.3287 |
| Residual factor for significantly intense reflections | 0.1892 |
| Weighted residual factors for significantly intense reflections | 0.5106 |
| Weighted residual factors for all reflections included in the refinement | 0.553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.424 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153011.cif |
| 180316 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30. |
7153011.cif |
| 87726 | 2013-08-27 | cif/ Adding structures of 7153011, 7153012 via cif-deposit CGI script. |
7153011.cif |
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Users of the data should acknowledge the original authors of the
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