Information card for entry 4127537

Structure parameters

• Formula: C46 H53 N11 Ni4 O26
• Calculated formula: C46 H51 N11 Ni4 O26
• SMILES: [Ni]123([O]45[Ni]67([O]81[Ni]19%10([O]%116[Ni]64([O]21C(O)(c1[n]%10cccc1)c1[n]6cccc1)([n]1c(C5(O)c2[n]3cccc2)cccc1)[n]1c(C%11(O)c2[n]9cccc2)cccc1)[n]1c(C8(O)c2[n]7cccc2)cccc1)(OC(=O)C)[OH2])([OH2])[OH2].O.O.O.O.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Mechanistically Driven Control over Cubane Oxo Cluster Catalysts.
• Authors of publication: Song, Fangyuan; Al-Ameed, Karrar; Schilling, Mauro; Fox, Thomas; Luber, Sandra; Patzke, Greta R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8846 - 8857
• a: 11.7709 ± 0.0003 Å
• b: 13.3769 ± 0.0003 Å
• c: 17.3977 ± 0.0004 Å
• α: 91.475 ± 0.002°
• β: 100.3 ± 0.002°
• γ: 91.778 ± 0.002°
• Cell volume: 2692.6 ± 0.11 ų
• Cell temperature: 183.1 ± 0.3 K
• Ambient diffraction temperature: 183.1 ± 0.3 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: 0.0519
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No