Information card for entry 7126376

Structure parameters

• 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 ų
• 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