Information card for entry 4127513

Structure parameters

• Formula: C50 H51 B Co4 F4 N8 O17
• Calculated formula: C50 H49 B Co4 F4 N8 O16
• 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]1ccccc1C%11(O)c1[n]9cccc1)OC(=O)C)C(O)(c1[n]4cccc1)c1[n]8cccc1)(OC(=O)C)[n]1c(C6(O)c2[n]3cccc2)cccc1)[OH2].[B](F)(F)(F)[F-].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: 12.7299 ± 0.0004 Å
• b: 14.2087 ± 0.0005 Å
• c: 15.7489 ± 0.0008 Å
• α: 89.78 ± 0.003°
• β: 73.273 ± 0.004°
• γ: 86.642 ± 0.003°
• Cell volume: 2723.1 ± 0.2 ų
• Cell temperature: 183.05 ± 0.1 K
• Ambient diffraction temperature: 183.05 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No