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Information card for entry 7126376
Preview
| Coordinates | 7126376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C82 H60 N8 Ni4 O6 |
|---|---|
| Calculated formula | C82 H60 N8 Ni4 O6 |
| SMILES | [Ni]1234[Ni]567Oc8c9cc(c%10c%11Oc%12c(c%13cc(C=[N]3c3ccccc3[NH]4[Ni]34%14[Ni]%15%16(Oc%17c(cc(c%18c%19Oc%20c(c%21cc(c(O3)cc%21)C=[N]4c3c([NH]6%14)cccc3)cccc%20C(c%19ccc%18)(C)C)cc%17)C=[N]%15c3c([NH]2%16)cccc3)[NH]5c2c([N]7=C9)cccc2)c(O1)cc%13)cccc%12C(c%11ccc%10)(C)C)cc8 |
| Title of publication | A tetranuclear nickel cluster isolated in multiple high-valent states. |
| Authors of publication | Jacob, Samuel I.; Douair, Iskander; Wu, Guang; Maron, Laurent; Ménard, Gabriel |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 59 |
| Pages of publication | 8182 - 8185 |
| a | 13.084 ± 0.006 Å |
| b | 15.98 ± 0.008 Å |
| c | 22.737 ± 0.011 Å |
| α | 107.838 ± 0.009° |
| β | 105.17 ± 0.009° |
| γ | 95.623 ± 0.009° |
| Cell volume | 4285 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.96 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 | 0.1716 |
| Residual factor for significantly intense reflections | 0.075 |
| Weighted residual factors for significantly intense reflections | 0.1598 |
| Weighted residual factors for all reflections included in the refinement | 0.2089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9182 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126376.cif |
| 298328 | 2025-03-07 | cif/7: Fixing Z values and formulae |
7126376.cif |
| 254904 | 2020-08-06 | cif/ Updating files of 7126375, 7126376, 7126377, 7126378 Original log message: Adding full bibliography for 7126375--7126378.cif. |
7126376.cif |
| 250828 | 2020-04-16 | cif/ Adding structures of 7126375, 7126376, 7126377, 7126378 via cif-deposit CGI script. |
7126376.cif |
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