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Information card for entry 4028085
Preview
| Coordinates | 4028085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C75 H83 Cl3 N2 O8 S2 |
|---|---|
| Calculated formula | C75 H83 Cl3 N2 O8 S2 |
| SMILES | c1(cc2c3c(cc(c4c3c1c1ccc3c5c(ccc4c15)C(=O)N(C3=O)Cc1c(cc(cc1)OCCCC)OCCCC)SC13CC4CC(C3)CC(C1)C4)C(=O)N(C2=O)Cc1c(cc(cc1)OCCCC)OCCCC)SC12CC3CC(C2)CC(C1)C3.C(Cl)(Cl)Cl |
| Title of publication | Bis-thioether-Substituted Perylene Diimides: Structural, Electrochemical, and Spectroelectrochemical Properties |
| Authors of publication | Anna G. Slater; E. Stephen Davies; Stephen P. Argent; William Lewis; Alexander J. Blake; Jonathan McMaster; Neil R. Champness |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 2853 - 2862 |
| a | 20.9121 ± 0.0006 Å |
| b | 13.3093 ± 0.0003 Å |
| c | 24.3484 ± 0.0006 Å |
| α | 90° |
| β | 107.082 ± 0.003° |
| γ | 90° |
| Cell volume | 6477.8 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.119 |
| Residual factor for significantly intense reflections | 0.0947 |
| Weighted residual factors for significantly intense reflections | 0.244 |
| Weighted residual factors for all reflections included in the refinement | 0.261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028085.cif |
| 178459 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80. |
4028085.cif |
| 94136 | 2014-01-21 | cif/ Adding structures of 4028085 via cif-deposit CGI script. |
4028085.cif |
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Users of the data should acknowledge the original authors of the
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