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Information card for entry 7116842
Preview
| Coordinates | 7116842.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H27 Cl3 N4 S2 |
|---|---|
| Calculated formula | C33 H27 Cl3 N4 S2 |
| SMILES | c1ccc(C(=c2ccc(c3ccc(C(=c4ccc[n]4)c4ccc(cc4)SC)[nH]3)n2)c2ccc(cc2)SC)[nH]1.C(Cl)(Cl)Cl |
| Title of publication | On Zn(II) 2,2'-bisdipyrrin circular helicates |
| Authors of publication | Stephane A. Baudron; Herve Ruffin; Mir Wais Hosseini |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 5906 |
| a | 8.9232 ± 0.0002 Å |
| b | 12.3869 ± 0.0003 Å |
| c | 14.6782 ± 0.0004 Å |
| α | 75.749 ± 0.001° |
| β | 75.097 ± 0.001° |
| γ | 86.521 ± 0.001° |
| Cell volume | 1519.57 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0875 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116842.cif |
| 180282 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/68. |
7116842.cif |
| 134265 | 2015-03-23 | cif/ Adding structures of 7116839, 7116840, 7116841, 7116842, 7116843, 7116844, 7116845, 7116846, 7116847, 7116848, 7116849, 7116850, 7116851 via cif-deposit CGI script. |
7116842.cif |
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Users of the data should acknowledge the original authors of the
structural data.