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Information card for entry 2243030
Preview
| Coordinates | 2243030.cif |
|---|---|
| Structure factors | 2243030.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-6,6'-(Diazene-1,2-diyl)bis(1,10-phenanthrolin-5-ol) trichloromethane disolvate |
|---|---|
| Formula | C26 H16 Cl6 N6 O2 |
| Calculated formula | C26 H16 Cl6 N6 O2 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.Oc1c(/N=N/c2c3cccnc3c3ncccc3c2O)c2cccnc2c2ncccc12 |
| Title of publication | (<i>E</i>)-6,6'-(Diazene-1,2-diyl)bis(1,10-phenanthrolin-5-ol) trichloromethane disolvate: a superconjugated ligand |
| Authors of publication | Ahmed, Muhib; Devereux, Michael; McKee, Vickie; McCann, Malachy; Rooney, A. Denise |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| Pages of publication | 1224 - 1227 |
| a | 5.9406 ± 0.0007 Å |
| b | 18.856 ± 0.002 Å |
| c | 12.2375 ± 0.0016 Å |
| α | 90° |
| β | 96.863 ± 0.004° |
| γ | 90° |
| Cell volume | 1361 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0646 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243030.cif 2243030.hkl |
| 217239 | 2019-07-24 | cif/ hkl/ Adding structures of 2243030 via cif-deposit CGI script. |
2243030.cif 2243030.hkl |
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Users of the data should acknowledge the original authors of the
structural data.