Information card for entry 4127515

Structure parameters

• Formula: C48 H58 B2 Co4 F8 N8 O20
• Calculated formula: C48 H56 B2 Co4 F8 N8 O20
• SMILES: [Co]1234([O]56[Co]78([O]1([Co]19%10([O]%112[Co]25([O]71C(O)(c1[n]2cccc1)c1[n]%10cccc1)(OC(=O)C)[n]1c(C%11(O)c2[n]9cccc2)cccc1)OC(=O)C)C(O)(c1[n]8cccc1)c1[n]4cccc1)([OH2])[n]1c(C6(O)c2[n]3cccc2)cccc1)[OH2].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.O.O.O.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: 15.4022 ± 0.0005 Å
• b: 24.0916 ± 0.0006 Å
• c: 16.0068 ± 0.0005 Å
• α: 90°
• β: 96.849 ± 0.003°
• γ: 90°
• Cell volume: 5897.2 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No