Information card for entry 4127526

Structure parameters

• Formula: C48 H48 Cl2 Co2.3 N8 Ni1.7 O21
• Calculated formula: C48 H46 Cl2 Co2.3 N8 Ni1.7 O21
• 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: 22.4421 ± 0.0009 Å
• b: 12.016 ± 0.0003 Å
• c: 21.2212 ± 0.0008 Å
• α: 90°
• β: 116.299 ± 0.005°
• γ: 90°
• Cell volume: 5130.3 ± 0.4 ų
• Cell temperature: 183.05 ± 0.1 K
• Ambient diffraction temperature: 183.05 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No