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Information card for entry 2108082
Preview
| Coordinates | 2108082.cif |
|---|---|
| Structure factors | 2108082.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H46 Cl4 Co N2 O4 |
|---|---|
| Calculated formula | C38 H46 Cl4 Co N2 O4 |
| SMILES | [Co]12(Oc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)(Oc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)([n]1cc(Cl)cc(Cl)c1)[n]1cc(Cl)cc(Cl)c1 |
| Title of publication | Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes |
| Authors of publication | Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 304 - 312 |
| a | 20.643 ± 0.018 Å |
| b | 20.643 ± 0.018 Å |
| c | 9.015 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3327 ± 5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 147 |
| Hermann-Mauguin space group symbol | P -3 |
| Hall space group symbol | -P 3 |
| Residual factor for all reflections | 0.2478 |
| Residual factor for significantly intense reflections | 0.1195 |
| Weighted residual factors for significantly intense reflections | 0.294 |
| Weighted residual factors for all reflections included in the refinement | 0.35 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.869 |
| Diffraction radiation wavelength | 0.56085 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108082.cif 2108082.hkl |
| 199049 | 2017-07-25 | cif/ hkl/ Adding structures of 2108067, 2108068, 2108069, 2108070, 2108071, 2108072, 2108073, 2108074, 2108075, 2108076, 2108077, 2108078, 2108079, 2108080, 2108081, 2108082, 2108083, 2108084, 2108085, 2108086 via cif-deposit CGI script. |
2108082.cif 2108082.hkl |
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Users of the data should acknowledge the original authors of the
structural data.